MMsINC Database Search


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MMsINC code: MMs03159714

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₂

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H15ClN2O2/c1-22-14-5-2-11(3-6-14)10-19-17(21)16-9-12-8-13(18)4-7-15(12)20-16/h2-9,20H,10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7284 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -4.5264	SlogP: 4.0263	Reactive groups: 0

Topological Properties
Globularity: 0.0424116	Sterimol/B1: 2.7791	Sterimol/B2: 2.97972	Sterimol/B3: 4.54277
Sterimol/B4: 6.55801	Sterimol/L: 18.9738

Surface and Volume Properties
Accessible surface: 573.826	Positive charged surface: 309.738	Negative charged surface: 258.121	Volume: 291.25
Hydrophobic surface: 488.263	Hydrophilic surface: 85.563

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.