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CHEMBRIDGE-ZINC01173526

 MMsINC code: MMs00679786
Type: Neutral
Formula: C23H17N2+
SMILES:   [nH+]1c-2n(cc1-c1ccc(cc1)-c1ccccc1)C=Cc1c-2cccc1
InChI:   InChI=1/C23H16N2/c1-2-6-17(7-3-1)18-10-12-20(13-11-18)22-16-25-15-14-19-8-4-5-9-21(19)23(25)24-22/h1-16H/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.403 g/mol  logS: -7.76091  SlogP: 5.2445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00976012  Sterimol/B1: 2.6295  Sterimol/B2: 2.73116  Sterimol/B3: 4.42529
  Sterimol/B4: 5.46102  Sterimol/L: 19.5586 
 
 Surface and Volume Properties
  Accessible surface: 597.375  Positive charged surface: 363.083  Negative charged surface: 229.24  Volume: 333.875
  Hydrophobic surface: 532.542  Hydrophilic surface: 64.833
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00679787
CHEMBRIDGE-ZINC01173526