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NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1
NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1
Optimized 10
NCc1cccc(CNC2=NC=C(C(=O)N3CCCN(Cc4ccccc4)CC3)C=NC=N2)c1
C26H31N7O
MolWeight457.58
TPSA98.68
logP2.32
QED0.7
SAscore3.02
Similarity0.53
Cc1ccc(CNc2ncnc(N3CCN(Cc4ccccn4)CC3)c2CCN)cc1
C24H31N7
MolWeight417.56
TPSA83.2
logP2.62
QED0.58
SAscore2.44
Similarity0.51
NCc1cccc(CN2CCN(C3=CC=CC(C(=O)NCc4ccccc4N)=NC=N3)CC2)c1
C26H31N7O
MolWeight457.58
TPSA112.34
logP2.04
QED0.55
SAscore3.06
Similarity0.48
NCc1ccc2cnc(N3CCN(Cc4ccccc4)CC3)cc(=O)c2c1Br
C22H23BrN4O
MolWeight439.36
TPSA62.46
logP3.14
QED0.68
SAscore2.49
Similarity0.47
COCC(=O)NCCc1ccnc2c(N3CCN(Cc4ccccc4N)CC3)ncnc12
C23H29N7O2
MolWeight435.53
TPSA109.5
logP1.23
QED0.51
SAscore2.58
Similarity0.45
NCCc1ccccc1CNc1ncnc2c1=NC=2N1CCN(c2ncccc2N)CC1
C23H27N9
MolWeight429.53
TPSA121.58
logP0.09
QED0.48
SAscore3.08
Similarity0.43
Cc1cccc(Cc2cc3ncnc(N4CCN(Cc5cccn5C)CC4)c3cn2)c1
C25H28N6
MolWeight412.54
TPSA50.08
logP3.58
QED0.5
SAscore2.62
Similarity0.43
Cc1cccc2cc(CN3CCC(N4CCN(Cc5ccccc5)CC4)=NC=NC3)cn12
C26H32N6
MolWeight428.58
TPSA38.85
logP3.66
QED0.64
SAscore3.11
Similarity0.42
NCCNCCCCNC(=O)c1c(C2CC2)ncnc1N1CCN(Cc2ccccc2)CC1
C25H37N7O
MolWeight451.62
TPSA99.41
logP1.74
QED0.42
SAscore2.55
Similarity0.41
NCCc1ccccc1CNc1ncnc2c(NCc3ccccc3CN)ccnc12
C24H27N7
MolWeight413.53
TPSA114.77
logP3.21
QED0.33
SAscore2.59
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)440.56
???
Molecular Refractivity (MR)130.72
???
Volume406
???
Density1.085
???
pKa3.857
???
Check Acidbase
???
nHA8
???
nHD2
???
nRot7
???
nRing5
???
MaxRing10
???
nHet8
???
fChar0
???
nRig29
???
Flexibility0.241
???
Stereo Centers0
???
TPSA96.09
???
logS-4.042
???
logP2.813
???
Medicinal Chemistry
QED0.453
???
SAscore2.423
???
SCscore4.262
???
Fsp30.28
???
NPscore-1.251
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.345
???
MDCK Permeability-7.8e-07
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB97.201%
???
VD9.103
???
BBB Penetration+
???
Fu41.959%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate--
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+
???
Excretion
CL0.757
???
T1/20.157
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.741
???
IGC502.105
???
LC50FM5.361
???
LC50DM5.99
???
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 Rule3 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???