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ASINEX-ZINC02949332

 MMsINC code: MMs00281787
Type: Neutral
Formula: C22H16N2O4
SMILES:   O(Cc1c2c(ccc1)cccc2)c1ccc(cc1)C=C1C(=O)NC(=O)NC1=O
InChI:   InChI=1/C22H16N2O4/c25-20-19(21(26)24-22(27)23-20)12-14-8-10-17(11-9-14)28-13-16-6-3-5-15-4-1-2-7-18(15)16/h1-12H,13H2,(H2,23,24,25,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -6.50726  SlogP: 3.4346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234358  Sterimol/B1: 2.75287  Sterimol/B2: 2.75428  Sterimol/B3: 3.52354
  Sterimol/B4: 7.43246  Sterimol/L: 18.519 
 
 Surface and Volume Properties
  Accessible surface: 612.225  Positive charged surface: 327.565  Negative charged surface: 274.917  Volume: 338.25
  Hydrophobic surface: 427.134  Hydrophilic surface: 185.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.