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PUBCHEM-ZINC06093733

 MMsINC code: MMs03539909
Type: Neutral
Formula: C12H14N2
SMILES:   [nH]1c2CCc3[nH]c(CCc1cc2)cc3
InChI:   InChI=1/C12H14N2/c1-2-10-7-8-12-4-3-11(14-12)6-5-9(1)13-10/h1-4,13-14H,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -0.9663  SlogP: 2.22648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329715  Sterimol/B1: 2.09813  Sterimol/B2: 2.3063  Sterimol/B3: 4.3258
  Sterimol/B4: 5.60533  Sterimol/L: 9.42664 
 
 Surface and Volume Properties
  Accessible surface: 365.586  Positive charged surface: 286.805  Negative charged surface: 78.7817  Volume: 188.875
  Hydrophobic surface: 319.731  Hydrophilic surface: 45.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.