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NCID-ZINC01586980

 MMsINC code: MMs02242922
Type: Neutral
Formula: C21H20N2O6
SMILES:   O1c2cc(C(Nc3ncccc3)c3cc(OC)c(O)c(OC)c3)c(O)cc2OC1
InChI:   InChI=1/C21H20N2O6/c1-26-17-7-12(8-18(27-2)21(17)25)20(23-19-5-3-4-6-22-19)13-9-15-16(10-14(13)24)29-11-28-15/h3-10,20,24-25H,11H2,1-2H3,(H,22,23)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.399 g/mol  logS: -3.10222  SlogP: 3.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.439298  Sterimol/B1: 3.0411  Sterimol/B2: 3.05686  Sterimol/B3: 7.78053
  Sterimol/B4: 9.00025  Sterimol/L: 13.853 
 
 Surface and Volume Properties
  Accessible surface: 643.986  Positive charged surface: 473.706  Negative charged surface: 170.28  Volume: 360.25
  Hydrophobic surface: 466.61  Hydrophilic surface: 177.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.