MMsINC Database Search


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MMsINC code: MMs01679936

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)c2c3c([nH]c2)cccc3)C1=O)C

InChI:

InChI=1/C20H16ClN3O3/c1-20(14-7-3-4-8-15(14)21)18(26)24(19(27)23-20)11-17(25)13-10-22-16-9-5-2-6-12(13)16/h2-10,22H,11H2,1H3,(H,23,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2137 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -5.25304	SlogP: 3.7827	Reactive groups: 0

Topological Properties
Globularity: 0.0818735	Sterimol/B1: 2.51632	Sterimol/B2: 4.33314	Sterimol/B3: 4.70799
Sterimol/B4: 7.52599	Sterimol/L: 15.1265

Surface and Volume Properties
Accessible surface: 596.697	Positive charged surface: 300.599	Negative charged surface: 290.562	Volume: 334.75
Hydrophobic surface: 433.043	Hydrophilic surface: 163.654

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.