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ASINEX-ZINC00351143

 MMsINC code: MMs00122675
Type: Neutral
Formula: C18H15N2+
SMILES:   [nH+]1c-2n(cc1-c1ccc(cc1)C)C=Cc1c-2cccc1
InChI:   InChI=1/C18H14N2/c1-13-6-8-15(9-7-13)17-12-20-11-10-14-4-2-3-5-16(14)18(20)19-17/h2-12H,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.332 g/mol  logS: -5.80845  SlogP: 3.88592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116965  Sterimol/B1: 2.53541  Sterimol/B2: 2.64741  Sterimol/B3: 4.1677
  Sterimol/B4: 5.52766  Sterimol/L: 16.3899 
 
 Surface and Volume Properties
  Accessible surface: 505.52  Positive charged surface: 327.111  Negative charged surface: 178.409  Volume: 269.125
  Hydrophobic surface: 441.006  Hydrophilic surface: 64.514
 
 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


MMs00122676
ASINEX-ZINC00351143