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PUBCHEM-ZINC05764183

 MMsINC code: MMs03377652
Type: Ionized
Formula: C15H15N2+
SMILES:   [NH3+]CCc1ccccc1-c1ccccc1C#N
InChI:   InChI=1/C15H14N2/c16-10-9-12-5-1-3-7-14(12)15-8-4-2-6-13(15)11-17/h1-8H,9-10,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.299 g/mol  logS: -3.86419  SlogP: 2.00965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275778  Sterimol/B1: 3.39359  Sterimol/B2: 3.60786  Sterimol/B3: 5.40975
  Sterimol/B4: 7.35647  Sterimol/L: 12.0173 
 
 Surface and Volume Properties
  Accessible surface: 462.268  Positive charged surface: 295.472  Negative charged surface: 166.674  Volume: 239.5
  Hydrophobic surface: 320.009  Hydrophilic surface: 142.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03377651
PUBCHEM-ZINC05764183