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ASINEX-ZINC05002277

MMsINC code: MMs00431610

Type: Neutral
Formula: C20H20ClN2O+
SMILES:   Clc1ccc(OCCn2cccc2\C=C\c2cc[n+](cc2)C)cc1
InChI:   InChI=1/C20H20ClN2O/c1-22-13-10-17(11-14-22)4-7-19-3-2-12-23(19)15-16-24-20-8-5-18(21)6-9-20/h2-14H,15-16H2,1H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.846 g/mol  logS: -3.3128  SlogP: 4.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813473  Sterimol/B1: 3.37718  Sterimol/B2: 3.43544  Sterimol/B3: 4.45455
  Sterimol/B4: 10.2387  Sterimol/L: 16.0024 
 
 Surface and Volume Properties
  Accessible surface: 635.198  Positive charged surface: 378.031  Negative charged surface: 257.167  Volume: 337.5
  Hydrophobic surface: 555.259  Hydrophilic surface: 79.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.