MMsINC Database Search


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MMsINC code: MMs01669936

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂

SMILES:

Clc1ccccc1C(NC(=O)N)CC(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H18ClN3O2/c21-17-8-4-3-7-16(17)18(24-20(22)26)12-19(25)23-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2,(H,23,25)(H3,22,24,26)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2232 kcal/mol

Physical Properties
Molecular Weight: 367.836 g/mol	logS: -5.96874	SlogP: 4.3269	Reactive groups: 0

Topological Properties
Globularity: 0.080624	Sterimol/B1: 3.42683	Sterimol/B2: 4.37191	Sterimol/B3: 4.59586
Sterimol/B4: 5.1885	Sterimol/L: 18.6185

Surface and Volume Properties
Accessible surface: 604.314	Positive charged surface: 331.65	Negative charged surface: 262.662	Volume: 336.125
Hydrophobic surface: 471.165	Hydrophilic surface: 133.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.