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PUBCHEM-ZINC05420481

 MMsINC code: MMs03263850
Type: Neutral
Formula: C14H23N5O
SMILES:   [O-][n+]1c(N)cc(nc1N)N1CCC2(CCCCC2)CC1
InChI:   InChI=1/C14H23N5O/c15-11-10-12(17-13(16)19(11)20)18-8-6-14(7-9-18)4-2-1-3-5-14/h10H,1-9,15H2,(H2,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.372 g/mol  logS: -4.44267  SlogP: 1.4301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749603  Sterimol/B1: 2.80983  Sterimol/B2: 3.43643  Sterimol/B3: 3.65499
  Sterimol/B4: 5.93111  Sterimol/L: 14.653 
 
 Surface and Volume Properties
  Accessible surface: 490.311  Positive charged surface: 376.856  Negative charged surface: 113.455  Volume: 269.75
  Hydrophobic surface: 309.722  Hydrophilic surface: 180.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.