MMsINC Database Search


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MMsINC code: MMs02020792

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1cc(ccc1)C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H15ClN2O/c1-11-7-14-8-12(5-6-16(14)20-11)10-19-17(21)13-3-2-4-15(18)9-13/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)=44.1051 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.63649	SlogP: 4.32612	Reactive groups: 0

Topological Properties
Globularity: 0.0680322	Sterimol/B1: 3.13955	Sterimol/B2: 4.11096	Sterimol/B3: 4.74082
Sterimol/B4: 5.7938	Sterimol/L: 17.0926

Surface and Volume Properties
Accessible surface: 558.047	Positive charged surface: 281.132	Negative charged surface: 271.351	Volume: 284.375
Hydrophobic surface: 481.686	Hydrophilic surface: 76.361

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