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AURORAFEINCHEMIE-ZINC04352872

 MMsINC code: MMs00469569
Type: Neutral
Formula: C28H24N2O4
SMILES:   Oc1ccccc1C(\N=C\c1ccccc1O)C(\N=C\c1ccccc1O)c1ccccc1O
InChI:   InChI=1/C28H24N2O4/c31-23-13-5-1-9-19(23)17-29-27(21-11-3-7-15-25(21)33)28(22-12-4-8-16-26(22)34)30-18-20-10-2-6-14-24(20)32/h1-18,27-28,31-34H/b29-17+,30-18+/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.51 g/mol  logS: -5.46898  SlogP: 5.7206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.467664  Sterimol/B1: 3.94757  Sterimol/B2: 4.69696  Sterimol/B3: 7.5088
  Sterimol/B4: 7.51369  Sterimol/L: 15.9324 
 
 Surface and Volume Properties
  Accessible surface: 704.486  Positive charged surface: 415.42  Negative charged surface: 289.066  Volume: 440
  Hydrophobic surface: 604.022  Hydrophilic surface: 100.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.