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PUBCHEM-ZINC06170568

 MMsINC code: MMs03578872
Type: Neutral
Formula: C22H20N4O4
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1ccccc1OC)-c1ccc(OC)cc1
InChI:   InChI=1/C22H20N4O4/c1-28-16-11-9-15(10-12-16)20-24-22(23-14-17-6-5-13-30-17)26(25-20)21(27)18-7-3-4-8-19(18)29-2/h3-13H,14H2,1-2H3,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -6.73669  SlogP: 4.1223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189338  Sterimol/B1: 2.96821  Sterimol/B2: 3.53713  Sterimol/B3: 7.40186
  Sterimol/B4: 8.00844  Sterimol/L: 18.3238 
 
 Surface and Volume Properties
  Accessible surface: 703.967  Positive charged surface: 449.835  Negative charged surface: 254.133  Volume: 376.5
  Hydrophobic surface: 604.71  Hydrophilic surface: 99.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.