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ASINEX-ZINC00257201

 MMsINC code: MMs00100938
Type: Neutral
Formula: C15H15ClN2O2
SMILES:   Clc1cc(NC(=O)c2occc2)ccc1N1CCCC1
InChI:   InChI=1/C15H15ClN2O2/c16-12-10-11(17-15(19)14-4-3-9-20-14)5-6-13(12)18-7-1-2-8-18/h3-6,9-10H,1-2,7-8H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.75 g/mol  logS: -4.32052  SlogP: 3.7855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385767  Sterimol/B1: 2.99064  Sterimol/B2: 3.25847  Sterimol/B3: 3.4642
  Sterimol/B4: 6.14881  Sterimol/L: 16.4879 
 
 Surface and Volume Properties
  Accessible surface: 517.386  Positive charged surface: 299.374  Negative charged surface: 218.012  Volume: 265.25
  Hydrophobic surface: 447.877  Hydrophilic surface: 69.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.