MMsINC Database Search


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MMsINC code: MMs03159626

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc2cc([nH]c2cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H15ClN2O/c1-11(12-5-3-2-4-6-12)19-17(21)16-10-13-9-14(18)7-8-15(13)20-16/h2-11,20H,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9063 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.80323	SlogP: 4.4078	Reactive groups: 0

Topological Properties
Globularity: 0.0473066	Sterimol/B1: 2.28711	Sterimol/B2: 2.41726	Sterimol/B3: 4.74506
Sterimol/B4: 6.44499	Sterimol/L: 17.2897

Surface and Volume Properties
Accessible surface: 544.168	Positive charged surface: 256.27	Negative charged surface: 283.318	Volume: 282.25
Hydrophobic surface: 465.808	Hydrophilic surface: 78.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.