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PUBCHEM-ZINC06230626

 MMsINC code: MMs03625554
Type: Neutral
Formula: C22H20N4O4
SMILES:   o1cccc1CNc1nc(nn1C(=O)c1cc(OC)ccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H20N4O4/c1-28-17-10-8-15(9-11-17)20-24-22(23-14-19-7-4-12-30-19)26(25-20)21(27)16-5-3-6-18(13-16)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)=127.65 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: 0.0211524  Sterimol/B1: 1.97659  Sterimol/B2: 3.00155  Sterimol/B3: 3.50789
  Sterimol/B4: 13.5463  Sterimol/L: 17.0372 
 
 Surface and Volume Properties
  Accessible surface: 711.305  Positive charged surface: 448.448  Negative charged surface: 262.857  Volume: 376
  Hydrophobic surface: 602.026  Hydrophilic surface: 109.279
 
 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.