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ASINEX-ZINC00091316

 MMsINC code: MMs00073395
Type: Neutral
Formula: C23H18N3+
SMILES:   [nH+]1c(c([nH]c1-c1c2c([nH]c1)cccc2)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C23H17N3/c1-3-9-16(10-4-1)21-22(17-11-5-2-6-12-17)26-23(25-21)19-15-24-20-14-8-7-13-18(19)20/h1-15,24H,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.418 g/mol  logS: -7.73063  SlogP: 5.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705474  Sterimol/B1: 2.60638  Sterimol/B2: 3.07548  Sterimol/B3: 3.55363
  Sterimol/B4: 9.11593  Sterimol/L: 15.8731 
 
 Surface and Volume Properties
  Accessible surface: 613.685  Positive charged surface: 350.962  Negative charged surface: 257.665  Volume: 342.625
  Hydrophobic surface: 527.958  Hydrophilic surface: 85.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00073396
ASINEX-ZINC00091316