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PUBCHEM-ZINC04656164

 MMsINC code: MMs03147968
Type: Neutral
Formula: C20H20NO2+
SMILES:   o1[n+](C)c(cc1-c1ccc(OC)cc1)\C=C\c1ccc(cc1)C
InChI:   InChI=1/C20H20NO2/c1-15-4-6-16(7-5-15)8-11-18-14-20(23-21(18)2)17-9-12-19(22-3)13-10-17/h4-14H,1-3H3/q+1/b11-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.385 g/mol  logS: -5.22053  SlogP: 4.61772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0048349  Sterimol/B1: 2.50007  Sterimol/B2: 2.52684  Sterimol/B3: 3.29155
  Sterimol/B4: 7.23866  Sterimol/L: 19.768 
 
 Surface and Volume Properties
  Accessible surface: 602.936  Positive charged surface: 396.249  Negative charged surface: 206.688  Volume: 317.5
  Hydrophobic surface: 560.277  Hydrophilic surface: 42.659
 
 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.