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PUBCHEM-ZINC05115768

 MMsINC code: MMs03203564
Type: Neutral
Formula: C14H16N2O
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c2c1CCCC2
InChI:   InChI=1/C14H16N2O/c1-17-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)15-16-14/h6-9H,2-5H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -3.35529  SlogP: 2.96404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457709  Sterimol/B1: 2.9945  Sterimol/B2: 3.29605  Sterimol/B3: 3.83021
  Sterimol/B4: 4.6326  Sterimol/L: 14.9098 
 
 Surface and Volume Properties
  Accessible surface: 449.511  Positive charged surface: 336.757  Negative charged surface: 112.755  Volume: 233
  Hydrophobic surface: 372.445  Hydrophilic surface: 77.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.