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MMsINC code: MMs01803613

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1ccccc1C(=O)NCCC

InChI:

InChI=1/C17H17ClN2O2/c1-2-10-19-17(22)14-8-3-4-9-15(14)20-16(21)12-6-5-7-13(18)11-12/h3-9,11H,2,10H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3753 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.76427	SlogP: 3.7321	Reactive groups: 0

Topological Properties
Globularity: 0.0330386	Sterimol/B1: 2.62095	Sterimol/B2: 3.38977	Sterimol/B3: 3.85242
Sterimol/B4: 9.42361	Sterimol/L: 15.7853

Surface and Volume Properties
Accessible surface: 576.516	Positive charged surface: 316.075	Negative charged surface: 260.442	Volume: 298
Hydrophobic surface: 491.194	Hydrophilic surface: 85.322

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.