MMsINC Database Search


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MMsINC code: MMs03005004

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)n1c2c(nc1-c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C21H15ClN2O2/c1-26-17-12-8-14(9-13-17)20-23-18-4-2-3-5-19(18)24(20)21(25)15-6-10-16(22)11-7-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.318 kcal/mol

Physical Properties
Molecular Weight: 362.816 g/mol	logS: -7.32413	SlogP: 5.0538	Reactive groups: 0

Topological Properties
Globularity: 0.126156	Sterimol/B1: 3.60819	Sterimol/B2: 3.81205	Sterimol/B3: 4.8424
Sterimol/B4: 8.53678	Sterimol/L: 15.8669

Surface and Volume Properties
Accessible surface: 599.292	Positive charged surface: 306.528	Negative charged surface: 292.764	Volume: 334.75
Hydrophobic surface: 546.898	Hydrophilic surface: 52.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.