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O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
Optimized 10
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccn1
C21H24N4O
MolWeight348.2
TPSA61.02
logP2.6
QED0.75
SAscore2.1
Similarity0.77
O=C(NC1CCN(CCc2c[nH]c3ccccc23)C(=O)C1)c1ccccc1
C22H23N3O2
MolWeight361.18
TPSA65.2
logP2.57
QED0.73
SAscore2.53
Similarity0.75
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccco1
C20H23N3O2
MolWeight337.18
TPSA61.27
logP2.85
QED0.75
SAscore2.14
Similarity0.74
O=C(NC1CCN(C2CCN(CCc3c[nH]c4ccccc34)CC23CC3)CC1)c1ccccc1
C29H36N4O
MolWeight456.29
TPSA51.37
logP4.19
QED0.58
SAscore3.48
Similarity0.74
O=C(NC1CCN(C2CCN(CCc3c[nH]c4ccccc34)C2=O)CC1)c1ccccc1
C26H30N4O2
MolWeight430.24
TPSA68.44
logP2.82
QED0.63
SAscore2.8
Similarity0.73
O=C(NC1CCN(CCCNC(=O)c2c[nH]c3ccccc3c2=O)CC1)c1ccccc1
C25H28N4O3
MolWeight432.22
TPSA94.3
logP2.27
QED0.5
SAscore2.13
Similarity0.7
O=C(NC12CCN(CCc3c[nH]c4ccccc34)C[C@@H]1C2)c1ccccc1
C23H25N3O
MolWeight359.2
TPSA48.13
logP3.2
QED0.73
SAscore3.15
Similarity0.69
O=C(NC1CCN(CCc2c[nH]c(O)c2C2Cc3ccccc3C2)CC1)c1ccccc1
C27H31N3O2
MolWeight429.24
TPSA68.36
logP4.01
QED0.55
SAscore2.59
Similarity0.68
O=C(NC1CCN(CCc2c[nH]ccc2=O)CC1)c1ccccc1
C19H23N3O2
MolWeight325.18
TPSA65.2
logP1.8
QED0.88
SAscore2.34
Similarity0.67
O=C(NC1CCN(c2nnc(CCc3c[nH]c4ccccc34)n2CCNCCO)CC1)c1ccccc1
C28H35N7O2
MolWeight501.29
TPSA111.1
logP2.44
QED0.24
SAscore2.64
Similarity0.62
Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)347.46
???
Molecular Refractivity (MR)105.373
???
Volume332
???
Density1.047
???
pKa5.139
???
Check Acidbase
???
nHA2
???
nHD2
???
nRot5
???
nRing4
???
MaxRing9
???
nHet4
???
fChar0
???
nRig23
???
Flexibility0.217
???
Stereo Centers0
???
TPSA48.13
???
logS-3.627
???
logP3.605
???
Medicinal Chemistry
QED0.741
???
SAscore1.911
???
SCscore3.596
???
Fsp30.318
???
NPscore-1.005
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleAccepted
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule0 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability1.017
???
MDCK Permeability3.2e-06
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%---
???
F30%---
???
Distribution
PPB83.428%
???
VD6.7
???
BBB Penetration+++
???
Fu15.866%
???
Metabolism
CYP1A2 inhibitor-
???
CYP1A2 substrate+++
???
CYP2C9 inhibitor--
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+
???
CYP3A4 substrate-
???
Excretion
CL0.672
???
T1/20.134
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI---
???
AMES Toxicity---
???
FDAMDD+++
???
Skin Sensitization--
???
Carcinogencity--
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors1.018
???
IGC501.991
???
LC50FM4.852
???
LC50DM7.435
???
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 Rule0 alert(s)
???
Aquatic Toxicity Rule0 alert(s)
???
NonBiodegradable Rule0 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule2 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???