MMsINC Database Search


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MMsINC code: MMs00746996

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)Nc1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9979 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.58267	SlogP: 3.47814	Reactive groups: 0

Topological Properties
Globularity: 0.0694303	Sterimol/B1: 2.12067	Sterimol/B2: 4.01769	Sterimol/B3: 4.30657
Sterimol/B4: 7.23861	Sterimol/L: 17.564

Surface and Volume Properties
Accessible surface: 573.083	Positive charged surface: 298.804	Negative charged surface: 274.279	Volume: 298
Hydrophobic surface: 489.858	Hydrophilic surface: 83.225

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.