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NCID-ZINC05373249

 MMsINC code: MMs02456695
Type: Neutral
Formula: C22H40N6O4
SMILES:   OCCN(CCO)c1nc(nc(N2CCCCC2)c1N1CCCCC1)N(CCO)CCO
InChI:   InChI=1/C22H40N6O4/c29-15-11-27(12-16-30)21-19(25-7-3-1-4-8-25)20(26-9-5-2-6-10-26)23-22(24-21)28(13-17-31)14-18-32/h29-32H,1-18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=302.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.6 g/mol  logS: -1.91978  SlogP: 0.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260089  Sterimol/B1: 4.45698  Sterimol/B2: 4.79611  Sterimol/B3: 5.20027
  Sterimol/B4: 8.49295  Sterimol/L: 14.4846 
 
 Surface and Volume Properties
  Accessible surface: 682.022  Positive charged surface: 599.876  Negative charged surface: 82.1462  Volume: 440.25
  Hydrophobic surface: 503.062  Hydrophilic surface: 178.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.