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IBS-ZINC05346591

 MMsINC code: MMs01942066
Type: Ionized
Formula: C14H21N4O2+
SMILES:   o1c2ncnc(NCC[NH+]3CCOCC3)c2c(C)c1C
InChI:   InChI=1/C14H20N4O2/c1-10-11(2)20-14-12(10)13(16-9-17-14)15-3-4-18-5-7-19-8-6-18/h9H,3-8H2,1-2H3,(H,15,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.348 g/mol  logS: -3.24413  SlogP: 0.16664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296597  Sterimol/B1: 2.18127  Sterimol/B2: 3.12258  Sterimol/B3: 3.18304
  Sterimol/B4: 7.67076  Sterimol/L: 16.4851 
 
 Surface and Volume Properties
  Accessible surface: 530.78  Positive charged surface: 417.958  Negative charged surface: 107.648  Volume: 275.625
  Hydrophobic surface: 396.576  Hydrophilic surface: 134.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01942065
IBS-ZINC05346591