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ENAMINE-ZINC01236881

 MMsINC code: MMs01239322
Type: Tautomer
Formula: C14H15N
SMILES:   NC(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C14H15N/c15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10,14H,11,15H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.281 g/mol  logS: -2.87917  SlogP: 3.02457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439786  Sterimol/B1: 2.85925  Sterimol/B2: 3.27652  Sterimol/B3: 3.60873
  Sterimol/B4: 3.73081  Sterimol/L: 14.2463 
 
 Surface and Volume Properties
  Accessible surface: 428.779  Positive charged surface: 240.937  Negative charged surface: 187.842  Volume: 218.5
  Hydrophobic surface: 390.918  Hydrophilic surface: 37.861
 
 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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Parent related molecule:


MMs01239321
ENAMINE-ZINC01236881