Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer![Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28c3cccc%28Cl%29c3%29CC2%29n%5BnH%5D1&width=600&height=600 "Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1")
| MolWeight | 305.13 |
| TPSA | 32.51 |
| logP | 3.59 |
| QED | 0.87 |
| SAscore | 2.08 |
| Similarity | 0.74 |
![Cc1cc(CCN2CCN(C3CCN(c4cccc(Cl)c4)CC3=O)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28C3CCN%28c4cccc%28Cl%29c4%29CC3%3DO%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 401.2 |
| TPSA | 55.47 |
| logP | 2.87 |
| QED | 0.83 |
| SAscore | 3.13 |
| Similarity | 0.69 |
![Cc1cc(CCN2CCC3(CC2)CN(c2cccc(Cl)c2)CCO3)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCC3%28CC2%29CN%28c2cccc%28Cl%29c2%29CCO3%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 374.19 |
| TPSA | 44.39 |
| logP | 3.31 |
| QED | 0.89 |
| SAscore | 3.16 |
| Similarity | 0.67 |
![Cc1cc(CCN2CCN(c3cccs3)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28c3cccs3%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 276.14 |
| TPSA | 35.16 |
| logP | 2.56 |
| QED | 0.93 |
| SAscore | 2.59 |
| Similarity | 0.65 |
![Cc1cc(CCN2CCN(S(=O)(=O)C=Cc3cccc(Cl)c3)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28S%28%3DO%29%28%3DO%29C%3DCc3cccc%28Cl%29c3%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 394.12 |
| TPSA | 69.3 |
| logP | 3.17 |
| QED | 0.82 |
| SAscore | 2.59 |
| Similarity | 0.65 |
![Cc1cc(CCN2CCN(CCC3OCCN3c3cccc(Cl)c3)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28CCC3OCCN3c3cccc%28Cl%29c3%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 403.21 |
| TPSA | 47.63 |
| logP | 2.98 |
| QED | 0.77 |
| SAscore | 3.24 |
| Similarity | 0.64 |
![Cc1cc(CCN2CCN(C(=O)c3cccc(Cl)c3)CCN(c3cccc(Cl)c3)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28C%28%3DO%29c3cccc%28Cl%29c3%29CCN%28c3cccc%28Cl%29c3%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 485.17 |
| TPSA | 55.47 |
| logP | 4.77 |
| QED | 0.58 |
| SAscore | 2.78 |
| Similarity | 0.64 |
![Cc1cc(CCN2C[C@@H]3CC[C@H](C2)N3c2cccc(Cl)c2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2C%5BC%40%40H%5D3CC%5BC%40H%5D%28C2%29N3c2cccc%28Cl%29c2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 330.16 |
| TPSA | 35.16 |
| logP | 3.49 |
| QED | 0.93 |
| SAscore | 3.98 |
| Similarity | 0.62 |
c3)C2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCO%5BC%5D%28c3cccc%28Cl%29c3%29C2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 304.12 |
| TPSA | 41.15 |
| logP | 3.23 |
| QED | 0.94 |
| SAscore | 2.9 |
| Similarity | 0.58 |
![Cc1cc(CCN2CCN(c3cc4cc(Cl)c3CC4)CC2)n[nH]1](/api/molecule.svg?smiles=Cc1cc%28CCN2CCN%28c3cc4cc%28Cl%29c3CC4%29CC2%29n%5BnH%5D1&width=400&height=250)
| MolWeight | 330.16 |
| TPSA | 35.16 |
| logP | 3.31 |
| QED | 0.94 |
| SAscore | 3.47 |
| Similarity | 0.58 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 304.83 | ??? | |||
| Molecular Refractivity (MR) | 87.134 | ??? | |||
| Volume | 280 | ??? | |||
| Density | 1.089 | ??? | |||
| pKa | 3.519 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 3 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 4 | ??? | |||
| nRing | 3 | ??? | |||
| MaxRing | 6 | ??? | |||
| nHet | 5 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 17 | ??? | |||
| Flexibility | 0.235 | ??? | |||
| Stereo Centers | 0 | ??? | |||
| TPSA | 35.16 | ??? | |||
| logS | -3.254 | ??? | |||
| logP | 2.736 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.943 | ??? | |||
| SAscore | 2.197 | ??? | |||
| SCscore | 3.623 | ??? | |||
| Fsp3 | 0.438 | ??? | |||
| NPscore | -2.181 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Accepted | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 1 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 1.215 | ??? | |||
| MDCK Permeability | 3.2e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 91.536% | ??? | |||
| VD | 0.733 | ??? | |||
| BBB Penetration | +++ | ??? | |||
| Fu | 11.213% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | - | ??? | |||
| CYP1A2 substrate | +++ | ??? | |||
| CYP2C9 inhibitor | -- | ??? | |||
| CYP2C9 substrate | -- | ??? | |||
| CYP3A4 inhibitor | - | ??? | |||
| CYP3A4 substrate | - | ??? | |||
| Excretion | |||||
| CL | 0.944 | ??? | |||
| T1/2 | 0.337 | ??? | |||
| Toxicity | |||||
| hERG Blockers | +++ | ??? | |||
| H-HT | ++ | ??? | |||
| DILI | --- | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | +++ | ??? | |||
| Skin Sensitization | -- | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | 0.759 | ??? | |||
| IGC50 | 1.277 | ??? | |||
| LC50FM | 3.735 | ??? | |||
| LC50DM | 8.934 | ??? | |||
| Tox21 Pathway | |||||
| NR-AR | --- | ??? | |||
| NR-AR-LBD | --- | ??? | |||
| NR-AhR | -- | ??? | |||
| NR-Aromatase | --- | ??? | |||
| NR-ER | -- | ??? | |||
| NR-ER-LBD | --- | ??? | |||
| NR-PPAR-gamma | --- | ??? | |||
| SR-ARE | --- | ??? | |||
| SR-ATAD5 | --- | ??? | |||
| SR-HSE | -- | ??? | |||
| SR-MMP | --- | ??? | |||
| SR-p53 | --- | ??? | |||
| Toxicophore Rules | |||||
| Acute Toxicity Rule | 1 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 1 alert(s) | ??? | |||
| Skin Sensitization Rule | 0 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 1 alert(s) | ??? | |||
| NonBiodegradable Rule | 1 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 1 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | --- | ??? | |||
| HIV inhibitor | --- | ??? | |||
