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NCID-ZINC04963924

 MMsINC code: MMs02420571
Type: Tautomer
Formula: C14H25N6+
SMILES:   [NH+](CCCC(Nc1ncnc2[nH]cnc12)C)(CC)CC
InChI:   InChI=1/C14H24N6/c1-4-20(5-2)8-6-7-11(3)19-14-12-13(16-9-15-12)17-10-18-14/h9-11H,4-8H2,1-3H3,(H2,15,16,17,18,19)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.396 g/mol  logS: -2.83833  SlogP: 0.8582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958605  Sterimol/B1: 2.37249  Sterimol/B2: 3.01591  Sterimol/B3: 5.34076
  Sterimol/B4: 7.71971  Sterimol/L: 15.4594 
 
 Surface and Volume Properties
  Accessible surface: 567.379  Positive charged surface: 465.451  Negative charged surface: 101.928  Volume: 293.625
  Hydrophobic surface: 364.817  Hydrophilic surface: 202.562
 
 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:


MMs02420570
NCID-ZINC04963924