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ASINEX-ZINC00225592

 MMsINC code: MMs00094241
Type: Neutral
Formula: C15H15N2+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1C)cccc2
InChI:   InChI=1/C15H14N2/c1-12-16-14-9-5-6-10-15(14)17(12)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.299 g/mol  logS: -3.43439  SlogP: 3.07852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146909  Sterimol/B1: 2.40888  Sterimol/B2: 3.47712  Sterimol/B3: 3.74394
  Sterimol/B4: 6.76813  Sterimol/L: 13.359 
 
 Surface and Volume Properties
  Accessible surface: 449.962  Positive charged surface: 282.555  Negative charged surface: 167.408  Volume: 238
  Hydrophobic surface: 398.609  Hydrophilic surface: 51.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00094242
ASINEX-ZINC00225592