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IFLAB-ZINC04329679

 MMsINC code: MMs02042205
Type: Neutral
Formula: C19H26N6O4
SMILES:   O1CCN(CC1)c1nc(nc(n1)Nc1cc(OC)c(OC)cc1)N1CCOCC1
InChI:   InChI=1/C19H26N6O4/c1-26-15-4-3-14(13-16(15)27-2)20-17-21-18(24-5-9-28-10-6-24)23-19(22-17)25-7-11-29-12-8-25/h3-4,13H,5-12H2,1-2H3,(H,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.455 g/mol  logS: -4.41428  SlogP: 1.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579787  Sterimol/B1: 2.53152  Sterimol/B2: 4.33514  Sterimol/B3: 6.11252
  Sterimol/B4: 7.07586  Sterimol/L: 17.0178 
 
 Surface and Volume Properties
  Accessible surface: 666.887  Positive charged surface: 585.572  Negative charged surface: 81.315  Volume: 373.375
  Hydrophobic surface: 543.499  Hydrophilic surface: 123.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.