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IBS-ZINC05351210

 MMsINC code: MMs01943798
Type: Ionized
Formula: C15H25N4O+
SMILES:   o1c2ncnc(NCCC[NH+](CC)CC)c2c(C)c1C
InChI:   InChI=1/C15H24N4O/c1-5-19(6-2)9-7-8-16-14-13-11(3)12(4)20-15(13)18-10-17-14/h10H,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)=9.88725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.392 g/mol  logS: -3.80884  SlogP: 1.56634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594036  Sterimol/B1: 2.1135  Sterimol/B2: 2.56207  Sterimol/B3: 4.83847
  Sterimol/B4: 8.04203  Sterimol/L: 16.3896 
 
 Surface and Volume Properties
  Accessible surface: 572.229  Positive charged surface: 426.912  Negative charged surface: 139.466  Volume: 296.875
  Hydrophobic surface: 413.719  Hydrophilic surface: 158.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01943797
IBS-ZINC05351210