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CHEMDIV-ZINC02719649

 MMsINC code: MMs00885883
Type: Neutral
Formula: C15H26N6+2
SMILES:   [nH+]1c2ncnc(NCCC[NH+]3CC(CC(C3)C)C)c2[nH]c1
InChI:   InChI=1/C15H24N6/c1-11-6-12(2)8-21(7-11)5-3-4-16-14-13-15(18-9-17-13)20-10-19-14/h9-12H,3-8H2,1-2H3,(H2,16,17,18,19,20)/p+2/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.415 g/mol  logS: -2.78823  SlogP: 0.1348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395683  Sterimol/B1: 2.46068  Sterimol/B2: 2.77738  Sterimol/B3: 4.23094
  Sterimol/B4: 6.75314  Sterimol/L: 17.705 
 
 Surface and Volume Properties
  Accessible surface: 580.409  Positive charged surface: 502.805  Negative charged surface: 77.6034  Volume: 301.375
  Hydrophobic surface: 331.3  Hydrophilic surface: 249.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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


MMs00885884
CHEMDIV-ZINC02719649


MMs00885885
CHEMDIV-ZINC02719649