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CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
CCc1cc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
Optimized 10
CCC(=O)c1cc2ccc(CN3CCN(c4ccc(NC)cc4)CC3)cc2[nH]c1=O
C24H28N4O2
MolWeight404.51
TPSA68.44
logP3.48
QED0.62
SAscore2.33
Similarity0.64
CCc1cc2ccc(CN3CCN(c4cc(C)c(C(=O)NC)s4)CC3)cc2[nH]1
C22H28N4OS
MolWeight396.56
TPSA51.37
logP3.78
QED0.69
SAscore2.63
Similarity0.57
CCc1cc2ccc(-c3nnc(N4CCN(c5ccc(NC)nc5)CC4)o3)cc2[nH]c1=O
C23H25N7O2
MolWeight431.5
TPSA103.18
logP2.9
QED0.5
SAscore2.72
Similarity0.56
CCC(=O)c1cc2ccc(CN3CCN(c4cccc(CC)c4CN)CC3)cc2[nH]1
C25H32N4O
MolWeight404.56
TPSA65.36
logP4.1
QED0.58
SAscore2.55
Similarity0.55
CCc1ccc2cc(CN3CCN(c4cc(C(=O)NC)[nH]c4C)CC3)cnc2c1
C23H29N5O
MolWeight391.52
TPSA64.26
logP3.12
QED0.7
SAscore2.63
Similarity0.54
C=Cc1ccc(N2CCN(CC(=O)NCc3cccc(C(=O)NC)c3)CC2)cn1
C22H27N5O2
MolWeight393.49
TPSA77.57
logP1.52
QED0.75
SAscore2.33
Similarity0.46
Cc1ccc(N2CCN(Cc3ccc4cc(C)c(=O)[nH]c(=O)c4c3)CC2)[nH]c1=O
C22H24N4O3
MolWeight392.46
TPSA89.27
logP1.52
QED0.7
SAscore2.63
Similarity0.45
CCc1ccc(CN2CCN(c3ccc(O)cc3OC)CC2)cc1C(=O)OC
C22H28N2O4
MolWeight384.48
TPSA62.24
logP3.07
QED0.77
SAscore2.16
Similarity0.45
CCc1ccc(N2CCN(CC(=O)NCc3ccc4c(c3)C(C)N=C4)CC2)cc1O
C24H30N4O2
MolWeight406.53
TPSA68.17
logP2.89
QED0.77
SAscore3.13
Similarity0.45
CCc1cccc(=O)n1CCN1CCN(C(=O)c2ccc(C(=O)NC)nc2)CC1
C21H27N5O3
MolWeight397.48
TPSA87.54
logP0.62
QED0.77
SAscore2.46
Similarity0.44
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)405.5
???
Molecular Refractivity (MR)119.064
???
Volume375
???
Density1.081
???
pKa5.255
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot5
???
nRing4
???
MaxRing10
???
nHet7
???
fChar0
???
nRig25
???
Flexibility0.2
???
Stereo Centers0
???
TPSA81.33
???
logS-2.975
???
logP2.167
???
Medicinal Chemistry
QED0.68
???
SAscore2.395
???
SCscore4.824
???
Fsp30.348
???
NPscore-1.549
???
Lipinski RuleAccepted
???
Pfizer RuleAccepted
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.692
???
MDCK Permeability2.7e-06
???
Pgp-inhibitor---
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.366%
???
VD0.645
???
BBB Penetration+++
???
Fu26.252%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate---
???
CYP3A4 inhibitor+
???
CYP3A4 substrate++
???
Excretion
CL0.776
???
T1/20.135
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity-
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors0.392
???
IGC501.387
???
LC50FM5.146
???
LC50DM6.652
???
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---
???