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CHEMSTAR-ZINC00092235

 MMsINC code: MMs01072824
Type: Tautomer
Formula: C22H26N4+2
SMILES:   [NH+]1(CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H24N4/c1-3-7-21-19(5-1)17(13-23-21)15-25-9-11-26(12-10-25)16-18-14-24-22-8-4-2-6-20(18)22/h1-8,13-14,23-24H,9-12,15-16H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.478 g/mol  logS: -3.60198  SlogP: 1.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119528  Sterimol/B1: 2.42011  Sterimol/B2: 3.0667  Sterimol/B3: 5.96879
  Sterimol/B4: 7.79339  Sterimol/L: 15.3254 
 
 Surface and Volume Properties
  Accessible surface: 636.179  Positive charged surface: 433.808  Negative charged surface: 196.046  Volume: 365.5
  Hydrophobic surface: 503.74  Hydrophilic surface: 132.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01072823
CHEMSTAR-ZINC00092235