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c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
c1ccc(CN(CCN2CCCC2)c2ccccc2)cc1
Optimized 10
C1=C(c2ccc(N(CCN3CCCC3)Cc3ccccc3)cc2)C1
C22H26N2
MolWeight318.21
TPSA6.48
logP4.88
QED0.74
SAscore2.15
Similarity0.7
Oc1ccc(CN2CCCCC2)n1CCN(Cc1ccccc1)c1ccccc1
C25H31N3O
MolWeight389.25
TPSA31.64
logP5.01
QED0.6
SAscore2.38
Similarity0.69
O=S(=O)(Cc1ccccc1)N(CCN1CCCC1)Cc1ccccc1
C20H26N2O2S
MolWeight358.17
TPSA40.62
logP3.11
QED0.73
SAscore1.99
Similarity0.68
c1ccc(CN(CCN2CCCC2)C2(c3ccccc3)CCC2)cc1
C23H30N2
MolWeight334.24
TPSA6.48
logP4.74
QED0.73
SAscore2.26
Similarity0.67
c1ccc(CN(CCN2CCCC2)c2ccccc2-c2nn[nH]n2)cc1
C20H24N6
MolWeight348.21
TPSA60.94
logP3.29
QED0.71
SAscore2.31
Similarity0.64
COc1cn(Cc2ccccc2)nc1N(CCN1CCCC1)Cc1ccccc1
C24H30N4O
MolWeight390.24
TPSA33.53
logP4.22
QED0.55
SAscore2.32
Similarity0.64
c1ccc(CN(CCN2CCCC2)[C@H]2COCCN2c2ccccc2)cc1
C23H31N3O
MolWeight365.25
TPSA18.95
logP3.48
QED0.75
SAscore2.83
Similarity0.62
c1ccc(CN(CCN2CCCC2)c2ccccc2CN2CCCC2)cc1
C24H33N3
MolWeight363.27
TPSA9.72
logP4.44
QED0.69
SAscore2.09
Similarity0.62
N=C(N(CCN1CCCC1)Cc1ccccc1)N1Cc2ccccc21
C21H26N4
MolWeight334.22
TPSA33.57
logP3.67
QED0.67
SAscore2.36
Similarity0.61
CC1CC(N(CCN2CCCC2)Cc2ccccc2)c2ccccc21
C23H30N2
MolWeight334.24
TPSA6.48
logP4.8
QED0.75
SAscore2.99
Similarity0.61
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)280.41
???
Molecular Refractivity (MR)89.608
???
Volume284
???
Density0.987
???
pKa4.625
???
Check Acidbase
???
nHA2
???
nHD0
???
nRot6
???
nRing3
???
MaxRing6
???
nHet2
???
fChar0
???
nRig17
???
Flexibility0.353
???
Stereo Centers0
???
TPSA6.48
???
logS-3.855
???
logP3.789
???
Medicinal Chemistry
QED0.794
???
SAscore1.757
???
SCscore3.086
???
Fsp30.368
???
NPscore-1.315
???
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 Permeability1.479
???
MDCK Permeability3.3e-05
???
Pgp-inhibitor---
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB85.791%
???
VD4.196
???
BBB Penetration+++
???
Fu37.044%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate--
???
CYP3A4 inhibitor---
???
CYP3A4 substrate-
???
Excretion
CL1.222
???
T1/20.246
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI-
???
AMES Toxicity---
???
FDAMDD--
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation-
???
Environmental Toxicity
Bioconcentration Factors1.716
???
IGC501.952
???
LC50FM5.045
???
LC50DM8.409
???
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 Rule0 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---
???