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PUBCHEM-ZINC02042148

 MMsINC code: MMs02863403
Type: Neutral
Formula: C15H17N
SMILES:   NC(C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C15H17N/c1-12(16)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12,15H,16H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.308 g/mol  logS: -3.08094  SlogP: 3.1657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291379  Sterimol/B1: 2.34972  Sterimol/B2: 3.30771  Sterimol/B3: 4.15326
  Sterimol/B4: 6.67725  Sterimol/L: 11.6969 
 
 Surface and Volume Properties
  Accessible surface: 434.618  Positive charged surface: 265.561  Negative charged surface: 169.056  Volume: 233.625
  Hydrophobic surface: 370.609  Hydrophilic surface: 64.009
 
 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


MMs02863404
PUBCHEM-ZINC02042148