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OTAVA-ZINC04137120

 MMsINC code: MMs02582839
Type: Neutral
Formula: C11H14N2
SMILES:   Nc1ccc(cc1)C(C(C)C)C#N
InChI:   InChI=1/C11H14N2/c1-8(2)11(7-12)9-3-5-10(13)6-4-9/h3-6,8,11H,13H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -2.75037  SlogP: 2.53198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158435  Sterimol/B1: 3.28005  Sterimol/B2: 3.70586  Sterimol/B3: 3.86275
  Sterimol/B4: 4.46461  Sterimol/L: 11.8461 
 
 Surface and Volume Properties
  Accessible surface: 391.852  Positive charged surface: 242.082  Negative charged surface: 149.77  Volume: 191.25
  Hydrophobic surface: 231.614  Hydrophilic surface: 160.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.