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CHEMBRIDGE-ZINC00431552

 MMsINC code: MMs00612659
Type: Neutral
Formula: C13H16N2O
SMILES:   O(CCn1ccnc1)c1cc(ccc1C)C
InChI:   InChI=1/C13H16N2O/c1-11-3-4-12(2)13(9-11)16-8-7-15-6-5-14-10-15/h3-6,9-10H,7-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -2.36222  SlogP: 2.84534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607104  Sterimol/B1: 1.969  Sterimol/B2: 3.52411  Sterimol/B3: 3.69078
  Sterimol/B4: 7.74109  Sterimol/L: 13.6403 
 
 Surface and Volume Properties
  Accessible surface: 471.373  Positive charged surface: 334.902  Negative charged surface: 136.471  Volume: 227.75
  Hydrophobic surface: 434.93  Hydrophilic surface: 36.443
 
 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.