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ASINEX-ZINC01864650

 MMsINC code: MMs00259245
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1ccc(NC(=O)Nc2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C17H19ClN2O2/c1-2-3-12-22-16-10-8-15(9-11-16)20-17(21)19-14-6-4-13(18)5-7-14/h4-11H,2-3,12H2,1H3,(H2,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -5.08092  SlogP: 5.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183962  Sterimol/B1: 2.78654  Sterimol/B2: 3.37915  Sterimol/B3: 3.73068
  Sterimol/B4: 4.65287  Sterimol/L: 21.2863 
 
 Surface and Volume Properties
  Accessible surface: 601.486  Positive charged surface: 356.324  Negative charged surface: 245.163  Volume: 306
  Hydrophobic surface: 512.405  Hydrophilic surface: 89.081
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.