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AURORAFEINCHEMIE-ZINC04352867

 MMsINC code: MMs00469565
Type: Neutral
Formula: C36H28N2O2
SMILES:   Oc1ccccc1C(\N=C\c1c2c(ccc1)cccc2)C(\N=C\c1c2c(ccc1)cccc2)c1c
cccc1O
InChI:   InChI=1/C36H28N2O2/c39-33-21-7-5-19-31(33)35(37-23-27-15-9-13-25-11-1-3-17-29(25)27)36(32-20-6-8-22-34(32)40)38-24-28-16-10-14-26-12-2-4-18-30(26)28/h1-24,35-36,39-40H/b37-23+,38-24+/t35-,36+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.632 g/mol  logS: -9.94864  SlogP: 8.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125095  Sterimol/B1: 2.7428  Sterimol/B2: 4.94453  Sterimol/B3: 5.48986
  Sterimol/B4: 8.64745  Sterimol/L: 18.67 
 
 Surface and Volume Properties
  Accessible surface: 786.519  Positive charged surface: 443.017  Negative charged surface: 327.106  Volume: 517.875
  Hydrophobic surface: 734.188  Hydrophilic surface: 52.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.