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NCID-ZINC04759320

 MMsINC code: MMs02401327
Type: Neutral
Formula: C15H16N2
SMILES:   N(/Nc1ccccc1)=C(\CC)/c1ccccc1
InChI:   InChI=1/C15H16N2/c1-2-15(13-9-5-3-6-10-13)17-16-14-11-7-4-8-12-14/h3-12,16H,2H2,1H3/b17-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.307 g/mol  logS: -3.51484  SlogP: 3.9128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024369  Sterimol/B1: 2.0535  Sterimol/B2: 2.56221  Sterimol/B3: 3.40812
  Sterimol/B4: 7.67668  Sterimol/L: 14.5764 
 
 Surface and Volume Properties
  Accessible surface: 485.299  Positive charged surface: 266.15  Negative charged surface: 219.148  Volume: 242
  Hydrophobic surface: 448.749  Hydrophilic surface: 36.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.