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PUBCHEM-ZINC05757136

 MMsINC code: MMs03372354
Type: Ionized
Formula: C13H15N2+
SMILES:   [NH3+]Cc1cc(ccc1)-c1cc(N)ccc1
InChI:   InChI=1/C13H14N2/c14-9-10-3-1-4-11(7-10)12-5-2-6-13(15)8-12/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)=43.2943 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: 0.0607579  Sterimol/B1: 2.097  Sterimol/B2: 2.46064  Sterimol/B3: 4.04025
  Sterimol/B4: 6.68887  Sterimol/L: 13.2991 
 
 Surface and Volume Properties
  Accessible surface: 441.372  Positive charged surface: 307.77  Negative charged surface: 128.571  Volume: 217.25
  Hydrophobic surface: 299.534  Hydrophilic surface: 141.838
 
 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:


MMs03372353
PUBCHEM-ZINC05757136