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PUBCHEM-ZINC05763233

 MMsINC code: MMs03376520
Type: Ionized
Formula: C15H15N2+
SMILES:   [NH3+]CCc1cc(ccc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C15H14N2/c16-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-17/h1-6,9-10H,7-8,16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.939 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: 0.0529799  Sterimol/B1: 2.10932  Sterimol/B2: 2.49676  Sterimol/B3: 4.11745
  Sterimol/B4: 7.13059  Sterimol/L: 15.2793 
 
 Surface and Volume Properties
  Accessible surface: 483.187  Positive charged surface: 309.087  Negative charged surface: 169.835  Volume: 240.5
  Hydrophobic surface: 320.774  Hydrophilic surface: 162.413
 
 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:


MMs03376519
PUBCHEM-ZINC05763233