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C=CC(=O)Nc1cc(Nc2nccc(N3CC(CN(C)C)C(c4ccccc4)N3)n2)c(OC)cc1N1CCOCC1
C=CC(=O)Nc1cc(Nc2nccc(N3CC(CN(C)C)C(c4ccccc4)N3)n2)c(OC)cc1N1CCOCC1
Optimized 10
C=CC(=O)NCc1cc(Nc2nccc(N3CC(CN(C)C)C(N4CCCC4)N3)n2)c(C)cc1OC
C26H38N8O2
MolWeight494.64
TPSA97.89
logP2.26
QED0.43
SAscore4.03
Similarity0.51
C=CC(=O)c1cc(Nc2nccc([C@]3(c4ccccc4)CN(C4CC4)CCCO3)n2)c(OC)cc1OC
C29H32N4O4
MolWeight500.6
TPSA85.81
logP4.73
QED0.33
SAscore3.56
Similarity0.42
C=CC(=O)NCc1cccnc1Nc1ccccc1NCC(CN(C)C)N1CCOCC1
C24H34N6O2
MolWeight438.58
TPSA81.76
logP2.3
QED0.47
SAscore3.28
Similarity0.37
CN(C)C(=O)c1cc(NC(=O)OCC2CC(C(C)(C)C)N(c3ccccc3)C2)cc(N2CCOCC2)n1
C28H39N5O4
MolWeight509.65
TPSA87.24
logP4.11
QED0.63
SAscore3.63
Similarity0.36
COC(=O)/C=C/NC(=O)N1CC(CN(C)C)C(c2ccccc2)Nc2c(Br)cccc21
C23H27BrN4O3
MolWeight487.4
TPSA73.91
logP4.0
QED0.49
SAscore3.85
Similarity0.35
CC(=O)Nc1cccc(N2CCOCC2)c1Nc1cc(N2CC3CC2CC3CC(=O)O)ccn1
C25H31N5O4
MolWeight465.55
TPSA107.03
logP3.31
QED0.57
SAscore4.5
Similarity0.34
CCC(C)n1ccc(Nc2nccc(N3CC(=O)N(c4ccccc4)C4(CCCC4)C3)n2)c(OC)c1=O
C28H34N6O3
MolWeight502.62
TPSA92.59
logP4.53
QED0.51
SAscore4.06
Similarity0.34
O=C(O)Nc1cc(F)c(-c2ccnc(NC(=O)NC3(c4ccccn4)CC3)n2)c(N2CCOCC2)c1
C24H24FN7O4
MolWeight493.5
TPSA141.6
logP3.42
QED0.41
SAscore3.0
Similarity0.34
C=CC(=O)N1CC(CN(C)C)[C@H](Nc2nccc(NC(c3ccccc3)C(C)(C)C)c2S)C1
C26H37N5OS
MolWeight467.68
TPSA60.5
logP4.56
QED0.39
SAscore4.12
Similarity0.33
C=C(C)NC1=C(Nc2nc(C3NC(CN4CCOCC4)CCC3C#N)ccc2C)C(c2ccccc2)=N1
C29H35N7O
MolWeight497.65
TPSA97.6
logP3.86
QED0.51
SAscore4.44
Similarity0.32
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)558.69
???
Molecular Refractivity (MR)161.876
???
Volume516
???
Density1.083
???
pKa6.044
???
Check Acidbase
???
nHA10
???
nHD3
???
nRot10
???
nRing5
???
MaxRing6
???
nHet11
???
fChar0
???
nRig31
???
Flexibility0.323
???
Stereo Centers2
???
TPSA107.12
???
logS-5.144
???
logP3.434
???
Medicinal Chemistry
QED0.321
???
SAscore3.953
???
SCscore5.0
???
Fsp30.367
???
NPscore-1.101
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleRejected
???
PAINS0 alert(s)
???
ALARM NMR Rule4 alert(s)
???
BMS Rule3 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.345
???
MDCK Permeability-2.1e-05
???
Pgp-inhibitor+++
???
Pgp-substrate-
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB76.926%
???
VD0.735
???
BBB Penetration---
???
Fu16.873%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.587
???
T1/20.634
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity--
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.069
???
IGC501.86
???
LC50FM6.36
???
LC50DM6.336
???
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 Rule2 alert(s)
???
NonGenotoxic Carcinogenicity Rule2 alert(s)
???
Skin Sensitization Rule11 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule4 alert(s)
???
Bioactivity
β-secretase 1 inhibitor--
???
HIV inhibitor---
???