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CHEMBRIDGE-ZINC00297115

 MMsINC code: MMs00603172
Type: Neutral
Formula: C14H15NO2
SMILES:   o1c(ccc1\C=N\c1ccc(OCC)cc1)C
InChI:   InChI=1/C14H15NO2/c1-3-16-13-8-5-12(6-9-13)15-10-14-7-4-11(2)17-14/h4-10H,3H2,1-2H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -3.75217  SlogP: 3.73732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01959  Sterimol/B1: 2.81499  Sterimol/B2: 3.04514  Sterimol/B3: 3.70531
  Sterimol/B4: 4.39344  Sterimol/L: 17.389 
 
 Surface and Volume Properties
  Accessible surface: 501.633  Positive charged surface: 312.116  Negative charged surface: 189.517  Volume: 235.625
  Hydrophobic surface: 439.619  Hydrophilic surface: 62.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.