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IFLAB-ZINC02719645

 MMsINC code: MMs02001395
Type: Tautomer
Formula: C15H25N6+
SMILES:   [NH+]1(CCCCC1CC)CCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C15H24N6/c1-2-12-6-3-4-8-21(12)9-5-7-16-14-13-15(18-10-17-13)20-11-19-14/h10-12H,2-9H2,1H3,(H2,16,17,18,19,20)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=25.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.407 g/mol  logS: -2.93806  SlogP: 1.0023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680977  Sterimol/B1: 2.16262  Sterimol/B2: 2.52506  Sterimol/B3: 5.11207
  Sterimol/B4: 6.85343  Sterimol/L: 16.7911 
 
 Surface and Volume Properties
  Accessible surface: 561.355  Positive charged surface: 470.679  Negative charged surface: 90.6757  Volume: 299.5
  Hydrophobic surface: 390.99  Hydrophilic surface: 170.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02001394
IFLAB-ZINC02719645