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PUBCHEM-ZINC06071279

 MMsINC code: MMs03524118
Type: Neutral
Formula: C12H16N2
SMILES:   n1(-n2c(ccc2C)C)c(ccc1C)C
InChI:   InChI=1/C12H16N2/c1-9-5-6-10(2)13(9)14-11(3)7-8-12(14)4/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -1.21916  SlogP: 2.83468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.642849  Sterimol/B1: 2.45171  Sterimol/B2: 2.48137  Sterimol/B3: 6.03369
  Sterimol/B4: 6.06624  Sterimol/L: 10.2791 
 
 Surface and Volume Properties
  Accessible surface: 406.39  Positive charged surface: 250.591  Negative charged surface: 155.799  Volume: 214.25
  Hydrophobic surface: 403.104  Hydrophilic surface: 3.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.