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ENAMINE-ZINC06639285

MMsINC code: MMs01688680

Type: Neutral
Formula: C17H14Cl2N2O
SMILES:   Clc1cc(ccc1Cl)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H14Cl2N2O/c18-14-6-5-11(9-15(14)19)17(22)20-8-7-12-10-21-16-4-2-1-3-13(12)16/h1-6,9-10,21H,7-8H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.218 g/mol  logS: -5.11886  SlogP: 4.44717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637464  Sterimol/B1: 2.52547  Sterimol/B2: 4.34055  Sterimol/B3: 4.40015
  Sterimol/B4: 6.75546  Sterimol/L: 18.1176 
 
 Surface and Volume Properties
  Accessible surface: 570.061  Positive charged surface: 260.716  Negative charged surface: 304.625  Volume: 296.875
  Hydrophobic surface: 479.197  Hydrophilic surface: 90.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.