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NCID-ZINC04792255

 MMsINC code: MMs02406590
Type: Neutral
Formula: C12H15N
SMILES:   N(=C(/C=C(C)C)\C)/c1ccccc1
InChI:   InChI=1/C12H15N/c1-10(2)9-11(3)13-12-7-5-4-6-8-12/h4-9H,1-3H3/b13-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.259 g/mol  logS: -3.00491  SlogP: 3.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833556  Sterimol/B1: 2.24921  Sterimol/B2: 2.68399  Sterimol/B3: 3.2736
  Sterimol/B4: 5.65009  Sterimol/L: 12.9477 
 
 Surface and Volume Properties
  Accessible surface: 408.835  Positive charged surface: 249.723  Negative charged surface: 159.112  Volume: 199
  Hydrophobic surface: 398.492  Hydrophilic surface: 10.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.