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MAYBRIDGE-ZINC00142471

 MMsINC code: MMs02139854
Type: Neutral
Formula: C13H14N2O
SMILES:   O=C(C)c1cnn(c1C)-c1cc(ccc1)C
InChI:   InChI=1/C13H14N2O/c1-9-5-4-6-12(7-9)15-10(2)13(8-14-15)11(3)16/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.268 g/mol  logS: -2.63837  SlogP: 2.69174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341671  Sterimol/B1: 2.47897  Sterimol/B2: 2.55954  Sterimol/B3: 3.0988
  Sterimol/B4: 5.73941  Sterimol/L: 14.0053 
 
 Surface and Volume Properties
  Accessible surface: 437.92  Positive charged surface: 253.907  Negative charged surface: 184.013  Volume: 221.5
  Hydrophobic surface: 384.718  Hydrophilic surface: 53.202
 
 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.