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ASINEX-ZINC02270937

 MMsINC code: MMs00266945
Type: Tautomer
Formula: C22H19N2+
SMILES:   [nH+]1c(c([nH]c1-c1ccc(cc1)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H18N2/c1-16-12-14-19(15-13-16)22-23-20(17-8-4-2-5-9-17)21(24-22)18-10-6-3-7-11-18/h2-15H,1H3,(H,23,24)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.408 g/mol  logS: -7.91465  SlogP: 5.13822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501085  Sterimol/B1: 3.4684  Sterimol/B2: 3.48045  Sterimol/B3: 6.09146
  Sterimol/B4: 6.09681  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 600.277  Positive charged surface: 356.328  Negative charged surface: 243.949  Volume: 328.125
  Hydrophobic surface: 559.218  Hydrophilic surface: 41.059
 
 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: 1
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Parent related molecule:


MMs00266944
ASINEX-ZINC02270937