MMsINC Database Search


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MMsINC code: MMs02020791

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccccc1C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C17H15ClN2O/c1-11-8-13-9-12(6-7-16(13)20-11)10-19-17(21)14-4-2-3-5-15(14)18/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)=56.0546 kcal/mol

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

Topological Properties
Globularity: 0.0675459	Sterimol/B1: 3.05256	Sterimol/B2: 3.13786	Sterimol/B3: 4.71569
Sterimol/B4: 5.73514	Sterimol/L: 17.0963

Surface and Volume Properties
Accessible surface: 552.267	Positive charged surface: 290.12	Negative charged surface: 256.583	Volume: 282.375
Hydrophobic surface: 484.994	Hydrophilic surface: 67.273

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.