MMsINC Database Search


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MMsINC code: MMs00750866

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3976 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -5.25087	SlogP: 3.42367	Reactive groups: 0

Topological Properties
Globularity: 0.0437323	Sterimol/B1: 2.97349	Sterimol/B2: 3.20691	Sterimol/B3: 4.45591
Sterimol/B4: 6.14811	Sterimol/L: 18.9348

Surface and Volume Properties
Accessible surface: 591.268	Positive charged surface: 319.296	Negative charged surface: 271.972	Volume: 298.375
Hydrophobic surface: 464.876	Hydrophilic surface: 126.392

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.