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NCID-ZINC01595307

 MMsINC code: MMs02249644
Type: Neutral
Formula: C14H15N
SMILES:   Nc1ccc(cc1)C(C)c1ccccc1
InChI:   InChI=1/C14H15N/c1-11(12-5-3-2-4-6-12)13-7-9-14(15)10-8-13/h2-11H,15H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.281 g/mol  logS: -3.73736  SlogP: 3.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229039  Sterimol/B1: 2.10924  Sterimol/B2: 2.18481  Sterimol/B3: 5.614
  Sterimol/B4: 5.75173  Sterimol/L: 12.3665 
 
 Surface and Volume Properties
  Accessible surface: 421.343  Positive charged surface: 262.709  Negative charged surface: 158.634  Volume: 215.75
  Hydrophobic surface: 340.669  Hydrophilic surface: 80.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.