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PUBCHEM-ZINC00463478

MMsINC code: MMs02687418

Type: Neutral
Formula: C14H14N2O
SMILES:   O=C(Nc1ncccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C14H14N2O/c1-11-5-7-12(8-6-11)10-14(17)16-13-4-2-3-9-15-13/h2-9H,10H2,1H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.7911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.279 g/mol  logS: -2.94338  SlogP: 2.57119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605439  Sterimol/B1: 3.32298  Sterimol/B2: 3.59579  Sterimol/B3: 3.65131
  Sterimol/B4: 5.02971  Sterimol/L: 15.6537 
 
 Surface and Volume Properties
  Accessible surface: 475.605  Positive charged surface: 306.953  Negative charged surface: 168.652  Volume: 231
  Hydrophobic surface: 421.147  Hydrophilic surface: 54.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.