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IBS-ZINC05348259

 MMsINC code: MMs01942951
Type: Ionized
Formula: C15H26N5O+
SMILES:   OCCNc1ncnc2n(CCC[NH+](C)C)c(C)c(c12)C
InChI:   InChI=1/C15H25N5O/c1-11-12(2)20(8-5-7-19(3)4)15-13(11)14(16-6-9-21)17-10-18-15/h10,21H,5-9H2,1-4H3,(H,16,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.407 g/mol  logS: -2.16302  SlogP: 0.25334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053829  Sterimol/B1: 2.88256  Sterimol/B2: 3.45232  Sterimol/B3: 3.83425
  Sterimol/B4: 7.52125  Sterimol/L: 17.0784 
 
 Surface and Volume Properties
  Accessible surface: 574.366  Positive charged surface: 479.736  Negative charged surface: 89.5109  Volume: 307.375
  Hydrophobic surface: 411.013  Hydrophilic surface: 163.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01942950
IBS-ZINC05348259