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PUBCHEM-ZINC06864293

 MMsINC code: MMs03882492
Type: Neutral
Formula: C22H20N4O4
SMILES:   OC=1N(Cc2ccccc2)C(=O)NC(=O)C=1\C=N\CCc1c2cc(O)ccc2[nH]c1
InChI:   InChI=1/C22H20N4O4/c27-16-6-7-19-17(10-16)15(11-24-19)8-9-23-12-18-20(28)25-22(30)26(21(18)29)13-14-4-2-1-3-5-14/h1-7,10-12,24,27,29H,8-9,13H2,(H,25,28,30)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.426 g/mol  logS: -3.93248  SlogP: 3.27477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534828  Sterimol/B1: 2.35265  Sterimol/B2: 3.5764  Sterimol/B3: 5.64953
  Sterimol/B4: 6.70633  Sterimol/L: 19.4606 
 
 Surface and Volume Properties
  Accessible surface: 676.643  Positive charged surface: 426.273  Negative charged surface: 246.009  Volume: 372.5
  Hydrophobic surface: 426.812  Hydrophilic surface: 249.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.