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PUBCHEM-ZINC05757190

 MMsINC code: MMs03372429
Type: Ionized
Formula: C13H15N2+
SMILES:   [NH3+]Cc1ccccc1-c1ccccc1N
InChI:   InChI=1/C13H14N2/c14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15/h1-8H,9,14-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -3.17267  SlogP: 1.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.30018  Sterimol/B1: 3.54881  Sterimol/B2: 3.85151  Sterimol/B3: 4.52739
  Sterimol/B4: 5.59201  Sterimol/L: 12.2186 
 
 Surface and Volume Properties
  Accessible surface: 416.023  Positive charged surface: 291.493  Negative charged surface: 124.279  Volume: 212.75
  Hydrophobic surface: 304.922  Hydrophilic surface: 111.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03372428
PUBCHEM-ZINC05757190