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Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1
Optimized 10
Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cn1
C19H22N2O
MolWeight294.17
TPSA33.2
logP3.33
QED0.87
SAscore1.85
Similarity0.75
Cc1ccc(C(=O)N2CCC(CC(=O)c3ccccc3)CC2)cc1
C21H23NO2
MolWeight321.17
TPSA37.38
logP3.87
QED0.79
SAscore1.76
Similarity0.75
Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
C26H32N2O2
MolWeight404.25
TPSA40.62
logP4.46
QED0.76
SAscore1.96
Similarity0.74
Cc1ccc(C(=O)N2CCC3(CCC(Cc4ccccc4)O3)CC2)cc1
C23H27NO2
MolWeight349.2
TPSA29.54
logP4.08
QED0.82
SAscore3.07
Similarity0.67
Cc1ccc(C(=O)NCCC2(C(=O)N3CCC(Cc4ccccc4)CC3)CC2)cc1
C26H32N2O2
MolWeight404.25
TPSA49.41
logP3.81
QED0.74
SAscore2.24
Similarity0.67
Cc1ccc(C(=O)N2CCC3(C[C@H](Cc4ccccc4)CCO3)C2)cc1
C23H27NO2
MolWeight349.2
TPSA29.54
logP3.98
QED0.83
SAscore3.38
Similarity0.67
Cc1ccc(C(=O)N2CCC(C(C)(C)CNCCc3ccccc3)CC2)cc1
C25H34N2O
MolWeight378.27
TPSA32.34
logP5.04
QED0.71
SAscore2.19
Similarity0.66
Cc1ccc(C(=O)N2CCC(Cc3ccccc3)[C@@H]2C)cc1
C20H23NO
MolWeight293.18
TPSA20.31
logP4.36
QED0.83
SAscore2.67
Similarity0.65
Cc1ccc(C(=O)N2C[C@H](Cc3ccccc3)CC2=O)cc1
C19H19NO2
MolWeight293.14
TPSA37.38
logP3.43
QED0.81
SAscore2.45
Similarity0.65
Cc1ccc(C(=O)N2CCC[C@H]2C(=O)N2CCC(Cc3ccccc3)CC2=O)cc1
C25H28N2O3
MolWeight404.21
TPSA57.69
logP4.19
QED0.73
SAscore2.97
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)293.41
???
Molecular Refractivity (MR)89.953
???
Volume289
???
Density1.015
???
pKa3.745
???
Check Acidbase
???
nHA1
???
nHD0
???
nRot3
???
nRing3
???
MaxRing6
???
nHet2
???
fChar0
???
nRig19
???
Flexibility0.158
???
Stereo Centers0
???
TPSA20.31
???
logS-4.77
???
logP4.09
???
Medicinal Chemistry
QED0.834
???
SAscore1.62
???
SCscore2.952
???
Fsp30.35
???
NPscore-0.967
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.369
???
MDCK Permeability4.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB100.000%
???
VD0.857
???
BBB Penetration+++
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor+
???
CYP2C9 substrate++
???
CYP3A4 inhibitor--
???
CYP3A4 substrate+
???
Excretion
CL1.08
???
T1/20.398
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI++
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation--
???
Environmental Toxicity
Bioconcentration Factors2.158
???
IGC502.056
???
LC50FM4.739
???
LC50DM7.891
???
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 Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???