BackBack |Pangu Molecule Optimizer
NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
Optimized 10
NCc1cncc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)CC2)c1
C25H28N4O
MolWeight400.23
TPSA72.11
logP3.2
QED0.68
SAscore2.38
Similarity0.81
NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3)C2=O)c1
C25H25N3O2
MolWeight399.19
TPSA76.29
logP3.56
QED0.64
SAscore2.87
Similarity0.73
NCc1cccc(C2CCN(C(=O)C3CCN(C(=O)c4cncc(CCc5ccccc5)c4)CC3CNN)CC2)c1
C33H42N6O2
MolWeight554.34
TPSA117.58
logP3.41
QED0.28
SAscore3.59
Similarity0.72
NCc1cccc(C2CCN(C(=O)c3cncc(CCO)c3)CC2)c1
C20H25N3O2
MolWeight339.19
TPSA79.45
logP1.68
QED0.87
SAscore2.29
Similarity0.72
NCc1cccc(C2CCN(C(=O)CCc3ccccc3)CC2)c1
C21H26N2O
MolWeight322.2
TPSA46.33
logP3.21
QED0.92
SAscore1.91
Similarity0.68
NCc1cccc(C2CCN(C(=O)c3cncc(CCc4ccccc4)c3-c3nn[nH]n3)CC2)c1
C27H29N7O
MolWeight467.24
TPSA113.68
logP3.49
QED0.43
SAscore2.73
Similarity0.68
CNCc1cc(C(=O)N2CCC(c3cncc(CCc4ccccc4)c3)CC2)ccn1
C26H30N4O
MolWeight414.24
TPSA58.12
logP3.7
QED0.63
SAscore2.4
Similarity0.67
NCc1cccc(C2CCN(C(=O)c3cncc(CC4CC4)c3)CC2)c1
C22H27N3O
MolWeight349.22
TPSA59.22
logP3.02
QED0.9
SAscore2.31
Similarity0.65
NCc1cccc(C2CCN(C(=O)c3cncc(C4Cc5ccccc5C4=O)c3)CC2)c1
C27H27N3O2
MolWeight425.21
TPSA76.29
logP3.85
QED0.68
SAscore3.02
Similarity0.65
NCc1cccc(C2CCN(C(=O)c3cncc(C4CCOc5ccccc54)c3)CC2)c1
C27H29N3O2
MolWeight427.23
TPSA68.45
logP4.21
QED0.67
SAscore3.01
Similarity0.64
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)399.54
???
Molecular Refractivity (MR)120.299
???
Volume385
???
Density1.038
???
pKa5.314
???
Check Acidbase
???
nHA3
???
nHD1
???
nRot6
???
nRing4
???
MaxRing6
???
nHet4
???
fChar0
???
nRig25
???
Flexibility0.24
???
Stereo Centers0
???
TPSA59.22
???
logS-3.837
???
logP4.345
???
Medicinal Chemistry
QED0.671
???
SAscore2.206
???
SCscore4.296
???
Fsp30.308
???
NPscore-0.677
???
Lipinski RuleAccepted
???
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 Permeability0.984
???
MDCK Permeability1.4e-05
???
Pgp-inhibitor+++
???
Pgp-substrate++
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB96.146%
???
VD5.83
???
BBB Penetration-
???
Fu33.922%
???
Metabolism
CYP1A2 inhibitor---
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate--
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate-
???
Excretion
CL0.798
???
T1/20.378
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.411
???
IGC501.895
???
LC50FM5.855
???
LC50DM6.884
???
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 Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule0 alert(s)
???
Skin Sensitization Rule1 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule1 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule0 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor--
???