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CHEMBRIDGE-ZINC01233472

 MMsINC code: MMs00693086
Type: Neutral
Formula: C22H21N4+
SMILES:   [nH+]1c2c([nH]c1-c1ccccc1)cc(\N=C\c1ccc(N(C)C)cc1)cc2
InChI:   InChI=1/C22H20N4/c1-26(2)19-11-8-16(9-12-19)15-23-18-10-13-20-21(14-18)25-22(24-20)17-6-4-3-5-7-17/h3-15H,1-2H3,(H,24,25)/p+1/b23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -6.318  SlogP: 4.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308564  Sterimol/B1: 2.45266  Sterimol/B2: 4.54964  Sterimol/B3: 4.55936
  Sterimol/B4: 4.69572  Sterimol/L: 22.0973 
 
 Surface and Volume Properties
  Accessible surface: 658.428  Positive charged surface: 453.319  Negative charged surface: 205.11  Volume: 353.875
  Hydrophobic surface: 579.796  Hydrophilic surface: 78.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00693087
CHEMBRIDGE-ZINC01233472