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Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1
Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1
Optimized 10
Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)c[nH]1
C17H22ClN3
MolWeight303.15
TPSA22.27
logP3.83
QED0.94
SAscore2.27
Similarity0.72
Cc1cc(CCN2CCN(C3(c4cccc(Cl)c4)CC3)CC2)n[nH]1
C19H25ClN4
MolWeight344.18
TPSA35.16
logP3.32
QED0.9
SAscore2.68
Similarity0.69
Cc1cc(CCN2CCN(C3CCN(c4cccc(Cl)c4)CC3C)C2)n[nH]1
C21H30ClN5
MolWeight387.22
TPSA38.4
logP3.54
QED0.85
SAscore3.5
Similarity0.65
Cc1cc(CCN2CCN(c3cccs3)CC2)n[nH]1
C14H20N4S
MolWeight276.14
TPSA35.16
logP2.56
QED0.93
SAscore2.59
Similarity0.65
Cc1cc(CCN2CCN(S(=O)(=O)C=Cc3cccc(Cl)c3)CC2)n[nH]1
C18H23ClN4O2S
MolWeight394.12
TPSA69.3
logP3.17
QED0.82
SAscore2.59
Similarity0.65
Cc1cc(CCN2CCN(CCC3OCCN3c3cccc(Cl)c3)CC2)n[nH]1
C21H30ClN5O
MolWeight403.21
TPSA47.63
logP2.98
QED0.77
SAscore3.24
Similarity0.64
Cc1cc(CCN2CCN(C(=O)c3cccc(Cl)c3)CCN(c3cccc(Cl)c3)CC2)n[nH]1
C25H29Cl2N5O
MolWeight485.17
TPSA55.47
logP4.77
QED0.58
SAscore2.78
Similarity0.64
Cc1cc(CCN2C[C@@H]3CC[C@H](C2)N3c2cccc(Cl)c2)n[nH]1
C18H23ClN4
MolWeight330.16
TPSA35.16
logP3.49
QED0.93
SAscore3.98
Similarity0.62
Cc1cc(CCN2CC[C@]3(CCCN(c4cccc(Cl)c4)CC3=O)C2)n[nH]1
C21H27ClN4O
MolWeight386.19
TPSA52.23
logP3.33
QED0.87
SAscore3.73
Similarity0.62
Cc1cc(CCN2CCN(c3cc4cc(Cl)c3CC4)CC2)n[nH]1
C18H23ClN4
MolWeight330.16
TPSA35.16
logP3.31
QED0.94
SAscore3.47
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)304.83
???
Molecular Refractivity (MR)87.134
???
Volume280
???
Density1.089
???
pKa3.519
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot4
???
nRing3
???
MaxRing6
???
nHet5
???
fChar0
???
nRig17
???
Flexibility0.235
???
Stereo Centers0
???
TPSA35.16
???
logS-3.254
???
logP2.736
???
Medicinal Chemistry
QED0.943
???
SAscore2.197
???
SCscore3.623
???
Fsp30.438
???
NPscore-2.181
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.215
???
MDCK Permeability3.2e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB91.536%
???
VD0.733
???
BBB Penetration+++
???
Fu11.213%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor-
???
CYP3A4 substrate-
???
Excretion
CL0.944
???
T1/20.337
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.759
???
IGC501.277
???
LC50FM3.735
???
LC50DM8.934
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???