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MMsINC code: MMs01344293

Type: Tautomer
Formula: C₂₃H₁₇ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ccc(cc1)C

InChI:

InChI=1/C23H17ClN2O2/c1-15-10-12-16(13-11-15)25-14-19-17-6-2-3-7-18(17)22(27)26(23(19)28)21-9-5-4-8-20(21)24/h2-14,25H,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.996 kcal/mol

Physical Properties
Molecular Weight: 388.854 g/mol	logS: -6.83976	SlogP: 5.28842	Reactive groups: 0

Topological Properties
Globularity: 0.0436983	Sterimol/B1: 2.87702	Sterimol/B2: 3.96689	Sterimol/B3: 4.53717
Sterimol/B4: 8.74606	Sterimol/L: 17.7849

Surface and Volume Properties
Accessible surface: 629.342	Positive charged surface: 298.399	Negative charged surface: 330.943	Volume: 358.5
Hydrophobic surface: 573.594	Hydrophilic surface: 55.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01344292
ENAMINE-ZINC03273947