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PUBCHEM-ZINC02942316

 MMsINC code: MMs02963861
Type: Neutral
Formula: C28H21BrN2O3
SMILES:   Brc1cc(ccc1OC)-c1oc2c(n1)cc(\N=C\c1ccc(OCc3ccccc3)cc1)cc2
InChI:   InChI=1/C28H21BrN2O3/c1-32-26-13-9-21(15-24(26)29)28-31-25-16-22(10-14-27(25)34-28)30-17-19-7-11-23(12-8-19)33-18-20-5-3-2-4-6-20/h2-17H,18H2,1H3/b30-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.391 g/mol  logS: -9.58434  SlogP: 7.8619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010891  Sterimol/B1: 3.23423  Sterimol/B2: 3.43305  Sterimol/B3: 5.45671
  Sterimol/B4: 5.75325  Sterimol/L: 28.129 
 
 Surface and Volume Properties
  Accessible surface: 831.167  Positive charged surface: 462.971  Negative charged surface: 368.196  Volume: 453.25
  Hydrophobic surface: 762.419  Hydrophilic surface: 68.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.