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ENAMINE-ZINC01716007

 MMsINC code: MMs01243600
Type: Neutral
Formula: C12H14N2
SMILES:   N#CC(C#N)=C1CC(CC(=C1)C)(C)C
InChI:   InChI=1/C12H14N2/c1-9-4-10(11(7-13)8-14)6-12(2,3)5-9/h4H,5-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -3.79174  SlogP: 3.09647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218163  Sterimol/B1: 2.06461  Sterimol/B2: 3.01484  Sterimol/B3: 3.65244
  Sterimol/B4: 7.90849  Sterimol/L: 10.9014 
 
 Surface and Volume Properties
  Accessible surface: 404.293  Positive charged surface: 235.722  Negative charged surface: 168.571  Volume: 204.125
  Hydrophobic surface: 227.986  Hydrophilic surface: 176.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.