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N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1
Optimized 10
N#Cc1ccc(NC(=N)N2CCN(C(=N)NC(=N)Nc3ccc(Cl)cc3)CC2)cc1
C20H22ClN9
MolWeight423.17
TPSA137.91
logP1.91
QED0.32
SAscore3.06
Similarity0.73
N=C(NC(=N)N1CCN(C(=N)NC(=N)Nc2ccc[nH]2)CC1)Nc1ccc(Cl)cc1
C18H24ClN11
MolWeight429.19
TPSA165.79
logP0.63
QED0.26
SAscore3.68
Similarity0.73
N=C(NC(=N)N1CCN(C(=N)NC(=N)n2cccc2Cl)CC1)Nc1ccc(Cl)cc1
C18H22Cl2N10
MolWeight448.14
TPSA142.9
logP1.57
QED0.26
SAscore3.67
Similarity0.69
N=C(NC(=N)N1CCN(C(=N)NC(=N)c2ccccc2)CC1)Nc1ccc(Cl)cc1
C20H24ClN9
MolWeight425.18
TPSA137.97
logP1.62
QED0.29
SAscore3.23
Similarity0.68
N=C(NC(=N)N1CCN(C(=N)Nc2ccc(Cl)s2)CC1)Nc1ccc(Cl)cc1
C17H20Cl2N8S
MolWeight438.09
TPSA114.12
logP2.98
QED0.32
SAscore3.3
Similarity0.67
CS(=O)(=O)C1=CC=C(NC(=N)NC(=N)N2CCN(C(=N)NC(=N)Nc3ccc(Cl)cc3)CC2)C1
C20H27ClN10O2S
MolWeight506.17
TPSA184.14
logP1.18
QED0.22
SAscore3.94
Similarity0.66
N=C(NC(=N)N1CCN(C(=N)NC(=N)c2ccc(Cl)cc2)CC1)Nc1cccs1
C18H22ClN9S
MolWeight431.14
TPSA137.97
logP1.92
QED0.29
SAscore3.55
Similarity0.59
N=C(NC(=N)N1CCN(C(=N)n2cccc2)CC1)Nc1ccc(Cl)cc1
C17H21ClN8
MolWeight372.16
TPSA107.02
logP1.26
QED0.39
SAscore3.28
Similarity0.58
N=C(NC(=N)N1CCN(C(=O)NC2=CC2)CC1)Nc1ccc(Cl)cc1
C16H20ClN7O
MolWeight361.14
TPSA107.34
logP1.44
QED0.41
SAscore3.08
Similarity0.57
N=C(NC(=N)N1CCN(C(=N)NCC2CC2)CC1)Nc1ccc(Cl)cc1
C17H25ClN8
MolWeight376.19
TPSA114.12
logP1.65
QED0.36
SAscore3.16
Similarity0.57
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)475.39
???
Molecular Refractivity (MR)130.474
???
Volume407
???
Density1.168
???
pKa5.444
???
Check Acidbase
???
nHA4
???
nHD8
???
nRot2
???
nRing3
???
MaxRing6
???
nHet12
???
fChar0
???
nRig22
???
Flexibility0.091
???
Stereo Centers0
???
TPSA150.0
???
logS-4.338
???
logP3.053
???
Medicinal Chemistry
QED0.247
???
SAscore3.187
???
SCscore2.805
???
Fsp30.2
???
NPscore-0.596
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability-0.088
???
MDCK Permeability-1.0e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%-
???
F30%---
???
Distribution
PPB85.705%
???
VD1.46
???
BBB Penetration---
???
Fu39.082%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor--
???
CYP3A4 substrate++
???
Excretion
CL1.034
???
T1/20.624
???
Toxicity
hERG Blockers++
???
H-HT++
???
DILI-
???
AMES Toxicity---
???
FDAMDD-
???
Skin Sensitization-
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.825
???
IGC502.73
???
LC50FM5.344
???
LC50DM6.471
???
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 Rule1 alert(s)
???
Genotoxic Carcinogenicity Rule1 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???