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C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC
Optimized 10
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OCC
C17H23N5O2
MolWeight329.19
TPSA83.14
logP2.32
QED0.76
SAscore3.09
Similarity0.85
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1C1CC1
C18H23N5O
MolWeight325.19
TPSA73.91
logP2.56
QED0.8
SAscore3.26
Similarity0.73
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC1CCCC1
C20H27N5O2
MolWeight369.22
TPSA83.14
logP3.13
QED0.73
SAscore3.2
Similarity0.73
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1Oc1ccc(OC)cc1
C22H25N5O3
MolWeight407.2
TPSA92.37
logP3.73
QED0.56
SAscore3.03
Similarity0.72
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1C1CCC1
C19H25N5O
MolWeight339.21
TPSA73.91
logP3.01
QED0.79
SAscore3.26
Similarity0.7
C=CCN1CCCC1CNC(=O)c1cc2n[nH]cc2nc1OC
C16H21N5O2
MolWeight315.17
TPSA83.14
logP1.73
QED0.79
SAscore3.4
Similarity0.69
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1C1=NCCC1OC
C20H26N6O2
MolWeight382.21
TPSA95.5
logP2.2
QED0.71
SAscore4.0
Similarity0.69
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1-c1nn[nH]n1
C16H19N9O
MolWeight353.17
TPSA128.37
logP0.78
QED0.55
SAscore3.43
Similarity0.67
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1-c1cccs1
C19H21N5OS
MolWeight367.15
TPSA73.91
logP2.88
QED0.66
SAscore3.25
Similarity0.67
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1-c1ccnn1COC
C20H25N7O2
MolWeight395.21
TPSA100.96
logP2.05
QED0.56
SAscore3.58
Similarity0.67
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)315.38
???
Molecular Refractivity (MR)87.566
???
Volume289
???
Density1.091
???
pKa7.796
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot6
???
nRing3
???
MaxRing9
???
nHet7
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers1
???
TPSA83.14
???
logS-2.812
???
logP1.347
???
Medicinal Chemistry
QED0.786
???
SAscore3.067
???
SCscore3.973
???
Fsp30.438
???
NPscore-1.089
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.878
???
MDCK Permeability1.1e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB57.493%
???
VD1.339
???
BBB Penetration+++
???
Fu62.579%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate++
???
CYP2C9 inhibitor---
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate---
???
Excretion
CL0.669
???
T1/20.322
???
Toxicity
hERG Blockers--
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization+
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.397
???
IGC500.305
???
LC50FM4.295
???
LC50DM9.344
???
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 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???