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CHEMDIV-ZINC06721286

 MMsINC code: MMs01000813
Type: Tautomer
Formula: C19H25N6+3
SMILES:   [nH+]1c2cc(ccc2[nH]c1CC[NH3+])Cc1cc2nc([nH]c2cc1)CC[NH3+]
InChI:   InChI=1/C19H22N6/c20-7-5-18-22-14-3-1-12(10-16(14)24-18)9-13-2-4-15-17(11-13)25-19(23-15)6-8-21/h1-4,10-11H,5-9,20-21H2,(H,22,24)(H,23,25)/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.451 g/mol  logS: -3.38391  SlogP: 0.01781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871453  Sterimol/B1: 2.59395  Sterimol/B2: 3.23411  Sterimol/B3: 6.25368
  Sterimol/B4: 7.72319  Sterimol/L: 19.6891 
 
 Surface and Volume Properties
  Accessible surface: 657.274  Positive charged surface: 540.042  Negative charged surface: 117.231  Volume: 342.5
  Hydrophobic surface: 383.564  Hydrophilic surface: 273.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs01000812
CHEMDIV-ZINC06721286