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Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
Optimized 10
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(N2CC2)n1
C21H25N5O3
MolWeight395.2
TPSA79.59
logP1.99
QED0.75
SAscore2.87
Similarity0.77
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)NC(=O)CO3)nc(-n2ccnc2)n1
C23H25N7O3
MolWeight447.2
TPSA114.27
logP1.57
QED0.59
SAscore3.25
Similarity0.76
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3[nH]c(=O)oc3c2)nc(-n2ccnc2)n1
C22H23N7O3
MolWeight433.19
TPSA121.94
logP1.47
QED0.47
SAscore3.28
Similarity0.72
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(C(C)C)n1
C22H28N4O3
MolWeight396.22
TPSA76.58
logP3.03
QED0.81
SAscore2.92
Similarity0.71
Cc1cc(N2CCC[C@H]2C(=O)NCCc2cccc(=O)o2)nc(-n2ccnc2)n1
C20H22N6O3
MolWeight394.18
TPSA106.15
logP1.23
QED0.67
SAscore3.22
Similarity0.68
Cc1cc(NC(=O)N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCCCO3)nc(-n2ccnc2)n1
C25H29N7O4
MolWeight491.23
TPSA123.5
logP2.05
QED0.54
SAscore3.2
Similarity0.68
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc[n+]([O-])c2)nc(-n2ccnc2)n1
C20H23N7O2
MolWeight393.19
TPSA102.88
logP0.16
QED0.49
SAscore3.35
Similarity0.67
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)OCO3)nc(/C=C/C2CC2)n1
C24H28N4O3
MolWeight420.22
TPSA76.58
logP3.05
QED0.74
SAscore3.24
Similarity0.66
Cc1cc(N2CCCN2C(=O)CCc2ccc3c(c2)OCCO3)nc(-n2ccnc2)n1
C22H24N6O3
MolWeight420.19
TPSA85.61
logP1.98
QED0.63
SAscore2.94
Similarity0.61
Cc1cc(N2CCC[C@@H]2C(=O)NCCc2ccc3c(c2)CCC3)nc(-n2ccnc2)c1
C25H29N5O
MolWeight415.24
TPSA63.05
logP3.23
QED0.67
SAscore3.08
Similarity0.58
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)420.19
???
Molecular Refractivity (MR)113.54
???
Volume414.91
???
Density1.01
???
Check Acidbase
???
nHA8
???
nHD1
???
nRot7
???
nRing5
???
MaxRing9
???
nHet9
???
fChar0
???
nRig27
???
Flexibility0.26
???
Stereo Centers1
???
TPSA94.4
???
logS-3.053
???
logP2.091
???
Medicinal Chemistry
QED0.65
???
SAscore3.08
???
SCscore4.92
???
Fsp30.36
???
NPscore-1.3
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.121
???
MDCK Permeability0.0
???
Pgp-inhibitor+
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.263%
???
VD1.738
???
BBB Penetration---
???
Fu10.037%
???
Metabolism
CYP1A2 inhibitor++
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate+
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL8.136
???
T1/20.183
???
Toxicity
hERG Blockers---
???
H-HT+++
???
DILI++
???
AMES Toxicity+
???
FDAMDD--
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.667
???
IGC501.314
???
LC50FM5.289
???
LC50DM7.32
???
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 Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???