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Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1
Nc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1
Optimized 10
Cc1ccc(C(=O)N2COCCC(C(=O)Nc3ccncc3)C2)cc1
C19H21N3O3
MolWeight339.4
TPSA71.53
logP2.46
QED0.93
SAscore2.65
Similarity0.68
Nc1ccc(C(=O)N2CCCC(C(=O)N(O)c3ccccc3)C2)cc1
C19H21N3O3
MolWeight339.4
TPSA86.87
logP2.54
QED0.51
SAscore2.67
Similarity0.59
NC(=O)c1ccccc1CN1CCCC(C(=O)Nc2ccncc2)C1
C19H22N4O2
MolWeight338.41
TPSA88.32
logP2.03
QED0.87
SAscore2.47
Similarity0.58
Cc1ccc(S(=O)(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1
C18H21N3O3S
MolWeight359.45
TPSA79.37
logP2.43
QED0.91
SAscore2.39
Similarity0.57
COc1ccc(C(=O)N2CCC[C@H](C(=O)Nc3ncccn3)C2)cc1
C18H20N4O3
MolWeight340.38
TPSA84.42
logP1.98
QED0.92
SAscore2.41
Similarity0.57
Cc1cc(N)cc(C(=O)N2CCC(C(=O)Nc3ccc(N)cc3)C2)c1
C19H22N4O2
MolWeight338.41
TPSA101.45
logP2.26
QED0.75
SAscore2.5
Similarity0.54
Cc1ccc(C(=O)N2CCC(C(=O)Nc3ccnc(N)c3)CC2)cc1
C19H22N4O2
MolWeight338.41
TPSA88.32
logP2.46
QED0.9
SAscore1.97
Similarity0.52
Nc1ccc(C(=O)N2CCCC(C(O)c3cccc(Cl)c3)C2)cc1
C19H21ClN2O2
MolWeight344.84
TPSA66.56
logP3.51
QED0.84
SAscore2.8
Similarity0.51
Cc1cccc(C(=O)N2CCCC[C@H](C(=O)Nc3ccnc(C)c3)C2)c1
C21H25N3O2
MolWeight351.45
TPSA62.3
logP3.58
QED0.92
SAscore2.46
Similarity0.51
C=CCOc1ccc(C(=O)N2CCC[C@H](C(=O)NC3=CC=CC3)C2)cc1
C21H24N2O3
MolWeight352.43
TPSA58.64
logP3.06
QED0.8
SAscore2.98
Similarity0.5
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)324.38
???
Molecular Refractivity (MR)92.349
???
Volume297
???
Density1.092
???
pKa6.595
???
Check Acidbase
???
nHA4
???
nHD2
???
nRot3
???
nRing3
???
MaxRing6
???
nHet6
???
fChar0
???
nRig20
???
Flexibility0.15
???
Stereo Centers1
???
TPSA88.32
???
logS-3.683
???
logP2.155
???
Medicinal Chemistry
QED0.847
???
SAscore2.393
???
SCscore3.85
???
Fsp30.278
???
NPscore-1.841
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.127
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB78.463%
???
VD0.737
???
BBB Penetration+
???
Fu39.636%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor+
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate--
???
Excretion
CL0.62
???
T1/20.499
???
Toxicity
hERG Blockers+
???
H-HT++
???
DILI---
???
AMES Toxicity---
???
FDAMDD+
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.354
???
IGC500.655
???
LC50FM3.599
???
LC50DM7.459
???
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 Rule5 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???