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PUBCHEM-ZINC01588043

 MMsINC code: MMs02815471
Type: Ionized
Formula: C14H25N6O2+
SMILES:   OC(Cn1c2ncnc(N)c2nc1)C[NH+](CCCC)CCO
InChI:   InChI=1/C14H24N6O2/c1-2-3-4-19(5-6-21)7-11(22)8-20-10-18-12-13(15)16-9-17-14(12)20/h9-11,21-22H,2-8H2,1H3,(H2,15,16,17)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.394 g/mol  logS: -1.91071  SlogP: -1.2869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852041  Sterimol/B1: 2.57922  Sterimol/B2: 3.36598  Sterimol/B3: 4.98337
  Sterimol/B4: 6.5252  Sterimol/L: 17.4921 
 
 Surface and Volume Properties
  Accessible surface: 582.556  Positive charged surface: 491.843  Negative charged surface: 90.7133  Volume: 308.75
  Hydrophobic surface: 333.991  Hydrophilic surface: 248.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02815470
PUBCHEM-ZINC01588043