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IFLAB-ZINC02719645

 MMsINC code: MMs02001394
Type: Neutral
Formula: C15H26N6+2
SMILES:   [nH+]1c2ncnc(NCCC[NH+]3CCCCC3CC)c2[nH]c1
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+2/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=21.2171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.415 g/mol  logS: -2.91367  SlogP: 0.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647233  Sterimol/B1: 2.14618  Sterimol/B2: 2.51598  Sterimol/B3: 5.14671
  Sterimol/B4: 6.7862  Sterimol/L: 16.9204 
 
 Surface and Volume Properties
  Accessible surface: 567.554  Positive charged surface: 486.39  Negative charged surface: 81.1637  Volume: 303.125
  Hydrophobic surface: 344.321  Hydrophilic surface: 223.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs02001396
IFLAB-ZINC02719645


MMs02001395
IFLAB-ZINC02719645