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ASINEX-ZINC00852269

 MMsINC code: MMs00193025
Type: Neutral
Formula: C24H20N2O4
SMILES:   O1c2cc(ccc2OC1)-c1[nH]c(c(n1)-c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H20N2O4/c1-27-18-8-3-15(4-9-18)22-23(16-5-10-19(28-2)11-6-16)26-24(25-22)17-7-12-20-21(13-17)30-14-29-20/h3-13H,14H2,1-2H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.434 g/mol  logS: -7.52098  SlogP: 5.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323068  Sterimol/B1: 2.35074  Sterimol/B2: 2.5126  Sterimol/B3: 3.87775
  Sterimol/B4: 9.58143  Sterimol/L: 18.4982 
 
 Surface and Volume Properties
  Accessible surface: 679.356  Positive charged surface: 472.11  Negative charged surface: 207.246  Volume: 380
  Hydrophobic surface: 582.464  Hydrophilic surface: 96.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.