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CHEMBRIDGE-ZINC04899184

 MMsINC code: MMs00809621
Type: Neutral
Formula: C22H26N4O4
SMILES:   Oc1ccccc1\C=N\NC(=O)CCCCCCC(=O)N\N=C\c1ccccc1O
InChI:   InChI=1/C22H26N4O4/c27-19-11-7-5-9-17(19)15-23-25-21(29)13-3-1-2-4-14-22(30)26-24-16-18-10-6-8-12-20(18)28/h5-12,15-16,27-28H,1-4,13-14H2,(H,25,29)(H,26,30)/b23-15+,24-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.42388  SlogP: 3.0388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.003361  Sterimol/B1: 2.39234  Sterimol/B2: 2.4499  Sterimol/B3: 3.59814
  Sterimol/B4: 4.7118  Sterimol/L: 28.163 
 
 Surface and Volume Properties
  Accessible surface: 782.528  Positive charged surface: 531.882  Negative charged surface: 250.646  Volume: 400.625
  Hydrophobic surface: 560.819  Hydrophilic surface: 221.709
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.