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MMsINC code: MMs02579080

Type: Tautomer
Formula: C₂₅H₂₂ClNO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(OCC)cc2)/C(=N/CCc2ccccc2)/C=1

InChI:

InChI=1/C25H22ClNO2/c1-2-28-21-12-13-24-22(16-21)23(27-15-14-18-6-4-3-5-7-18)17-25(29-24)19-8-10-20(26)11-9-19/h3-13,16-17H,2,14-15H2,1H3/b27-23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.361 kcal/mol

Physical Properties
Molecular Weight: 403.909 g/mol	logS: -7.58451	SlogP: 6.20397	Reactive groups: 0

Topological Properties
Globularity: 0.0157072	Sterimol/B1: 2.519	Sterimol/B2: 2.91686	Sterimol/B3: 2.95968
Sterimol/B4: 9.22441	Sterimol/L: 19.732

Surface and Volume Properties
Accessible surface: 663.156	Positive charged surface: 359.313	Negative charged surface: 303.843	Volume: 390.125
Hydrophobic surface: 624.473	Hydrophilic surface: 38.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02579079
OTAVA-ZINC01992892