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CCNC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
CCNC(=O)c1ccc2c(c1)NC(=O)C2=C(Nc1ccc(CN2CCCCC2)cc1)c1ccccc1
Optimized 10
CCNC(=O)c1ccccc1C(=O)Nc1ccc(Nc2ccccc2CN2CCCC2)cc1
C27H30N4O2
MolWeight442.56
TPSA73.47
logP5.03
QED0.46
SAscore2.05
Similarity0.51
CCOC(=O)c1ccc2c(c1)NC(=O)C2=c1ccccc2cc(ccc2CN2CCCCC2)o1
C28H28N2O4
MolWeight456.54
TPSA71.78
logP4.59
QED0.58
SAscore3.99
Similarity0.5
CCNC(=O)c1ccc2c(c1)C(=O)NC2=Cc1ccc(NC(=O)c2cccc(CO)c2)cc1
C26H23N3O4
MolWeight441.49
TPSA107.53
logP3.42
QED0.47
SAscore2.38
Similarity0.46
CCNC(=O)c1ccc2c(c1)CCCN2C(=Nc1ccc(CN(C)C)cc1)c1ccccc1
C28H32N4O
MolWeight440.59
TPSA47.94
logP5.03
QED0.43
SAscore2.5
Similarity0.46
CCNC(=O)c1cccc(N(Cc2ccccc2CN2CCCC2)C(=O)CBr)c1
C23H28BrN3O2
MolWeight458.4
TPSA52.65
logP3.96
QED0.61
SAscore2.32
Similarity0.44
CCN1CCCC=C1c1ccc2c(c1)NC(=O)C2=C(C(=O)N1CCOCC1)c1ccccc1
C27H29N3O3
MolWeight443.55
TPSA61.88
logP3.87
QED0.73
SAscore3.02
Similarity0.42
CCNC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(C2(c3ccccc3C3CC3)CC2)cc1
C28H27N3O2
MolWeight437.54
TPSA66.89
logP5.03
QED0.44
SAscore2.58
Similarity0.39
C=CCN1C(=O)c2ccccc2[C@@H]1C(=O)NC(CN1CCCC1)c1ccc(Nc2ccccc2)cc1
C30H32N4O2
MolWeight480.61
TPSA64.68
logP5.07
QED0.42
SAscore3.23
Similarity0.39
CCC(NCCCc1cccc(CN2CCCCCC2=O)c1)=C1C(=O)Nc2cc(CC)ccc21
C29H37N3O2
MolWeight459.63
TPSA61.44
logP5.45
QED0.39
SAscore2.64
Similarity0.39
CCOc1ccccc1S(=O)(=O)NC(=O)c1ccc(CN2CCCCC2)cc1OC
C22H28N2O5S
MolWeight432.54
TPSA84.94
logP3.2
QED0.69
SAscore2.12
Similarity0.39
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)480.61
???
Molecular Refractivity (MR)145.528
???
Volume451
???
Density1.066
???
pKa6.592
???
Check Acidbase
???
nHA4
???
nHD3
???
nRot7
???
nRing5
???
MaxRing9
???
nHet6
???
fChar0
???
nRig31
???
Flexibility0.226
???
Stereo Centers0
???
TPSA73.47
???
logS-5.302
???
logP5.355
???
Medicinal Chemistry
QED0.398
???
SAscore2.343
???
SCscore4.382
???
Fsp30.267
???
NPscore-1.016
???
Lipinski RuleRejected
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule2 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.556
???
MDCK Permeability1.2e-05
???
Pgp-inhibitor+++
???
Pgp-substrate+++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB94.323%
???
VD0.653
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+
???
CYP3A4 substrate+++
???
Excretion
CL1.261
???
T1/20.982
???
Toxicity
hERG Blockers+++
???
H-HT++
???
DILI+++
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.432
???
IGC502.604
???
LC50FM6.011
???
LC50DM6.377
???
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 Rule5 alert(s)
???
Aquatic Toxicity Rule2 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule3 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???