MMsINC Database Search


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MMsINC code: MMs01314804

Type: Tautomer
Formula: C₂₂H₁₅ClN₂O₂

SMILES:

Clc1cc(N2C(=O)/C(/c3c(cccc3)C2=O)=C/Nc2ccccc2)ccc1

InChI:

InChI=1/C22H15ClN2O2/c23-15-7-6-10-17(13-15)25-21(26)19-12-5-4-11-18(19)20(22(25)27)14-24-16-8-2-1-3-9-16/h1-14,24H/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.563 kcal/mol

Physical Properties
Molecular Weight: 374.827 g/mol	logS: -6.36584	SlogP: 4.98	Reactive groups: 0

Topological Properties
Globularity: 0.0445841	Sterimol/B1: 3.06674	Sterimol/B2: 3.42141	Sterimol/B3: 4.53478
Sterimol/B4: 8.8652	Sterimol/L: 17.1653

Surface and Volume Properties
Accessible surface: 608.852	Positive charged surface: 274.637	Negative charged surface: 334.215	Volume: 339.625
Hydrophobic surface: 546.3	Hydrophilic surface: 62.552

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01314803
ENAMINE-ZINC03223588