MMsINC Database Search


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MMsINC code: MMs00792716

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H17ClN2O2/c22-19-9-5-4-8-18(19)21(26)24-17-12-10-16(11-13-17)20(25)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.653 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -6.00319	SlogP: 4.7887	Reactive groups: 0

Topological Properties
Globularity: 0.0287351	Sterimol/B1: 2.52484	Sterimol/B2: 3.55008	Sterimol/B3: 4.02259
Sterimol/B4: 6.35926	Sterimol/L: 20.1523

Surface and Volume Properties
Accessible surface: 641.71	Positive charged surface: 327.033	Negative charged surface: 314.677	Volume: 340.125
Hydrophobic surface: 565.459	Hydrophilic surface: 76.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules: no related molecules available.