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CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
Optimized 10
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
C19H21ClN6O
MolWeight384.15
TPSA85.94
logP2.95
QED0.64
SAscore2.96
Similarity0.87
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1=O
C20H21ClN6O2
MolWeight412.14
TPSA103.01
logP3.1
QED0.61
SAscore3.17
Similarity0.76
CCNC(=O)N1CCC(Nc2ncc(-c3c[nH]c4ccccc34)[nH]2)CC1
C19H24N6O
MolWeight352.2
TPSA88.84
logP2.56
QED0.58
SAscore2.59
Similarity0.71
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]ccc3=O)n2)CC1
C17H21ClN6O2
MolWeight376.14
TPSA103.01
logP1.42
QED0.76
SAscore2.83
Similarity0.68
CCNC(=O)N1CCC(Nc2ncc(Cl)c(-c3ccccc3Cl)n2)C1
C17H19Cl2N5O
MolWeight379.1
TPSA70.15
logP3.13
QED0.85
SAscore2.81
Similarity0.65
CCNC(=O)N1CCC(Nc2ncc(Cl)c(C3=CNC=CC=C3)n2)CC1
C18H23ClN6O
MolWeight374.16
TPSA82.18
logP2.11
QED0.75
SAscore3.11
Similarity0.62
CCNC(=O)N1CCC[C@H](Nc2ncc(Cl)c(-c3ccccc3Cl)n2)C1
C18H21Cl2N5O
MolWeight393.11
TPSA70.15
logP3.39
QED0.82
SAscore2.81
Similarity0.61
CCNC(=O)N1CCC(Nc2ncc(Cl)c(CN3C(=O)NC(c4ccccc4Cl)C3=O)n2)CC1
C22H25Cl2N7O3
MolWeight505.14
TPSA119.56
logP3.03
QED0.52
SAscore3.26
Similarity0.57
CCNC(=O)N1CCC(Nc2ncc(Cl)c(NC3=CNC(c4ccccc4C(F)F)=C(Cl)C3)n2)CC1
C24H27Cl2F2N7O
MolWeight537.16
TPSA94.21
logP5.17
QED0.37
SAscore3.36
Similarity0.56
CCNC(=O)N1CCC(NC2=NC=C(Cl)C(c3c[nH]c4ccccc34)=NC=C2Cl)C1
C21H22Cl2N6O
MolWeight444.12
TPSA84.88
logP3.41
QED0.67
SAscore3.75
Similarity0.56
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)398.9
???
Molecular Refractivity (MR)111.625
???
Volume351
???
Density1.136
???
pKa4.836
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot4
???
nRing4
???
MaxRing9
???
nHet8
???
fChar0
???
nRig23
???
Flexibility0.174
???
Stereo Centers0
???
TPSA85.94
???
logS-4.916
???
logP3.884
???
Medicinal Chemistry
QED0.622
???
SAscore2.497
???
SCscore4.628
???
Fsp30.35
???
NPscore-1.428
???
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 Permeability0.971
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB83.174%
???
VD4.45
???
BBB Penetration-
???
Fu25.346%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate++
???
CYP3A4 inhibitor++
???
CYP3A4 substrate++
???
Excretion
CL0.774
???
T1/20.552
???
Toxicity
hERG Blockers+++
???
H-HT-
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.187
???
IGC501.683
???
LC50FM5.891
???
LC50DM7.183
???
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 Rule2 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???