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PUBCHEM-ZINC03132944

 MMsINC code: MMs02999320
Type: Neutral
Formula: C27H20Br2N2O2
SMILES:   Brc1cc(\C=N\c2ccc(cc2)Cc2ccc(\N=C\c3cc(Br)ccc3O)cc2)c(O)cc1
InChI:   InChI=1/C27H20Br2N2O2/c28-22-5-11-26(32)20(14-22)16-30-24-7-1-18(2-8-24)13-19-3-9-25(10-4-19)31-17-21-15-23(29)6-12-27(21)33/h1-12,14-17,32-33H,13H2/b30-16+,31-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.277 g/mol  logS: -8.80762  SlogP: 7.71477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469543  Sterimol/B1: 2.57936  Sterimol/B2: 3.38176  Sterimol/B3: 5.31411
  Sterimol/B4: 6.80577  Sterimol/L: 25.6518 
 
 Surface and Volume Properties
  Accessible surface: 805.872  Positive charged surface: 383.484  Negative charged surface: 422.388  Volume: 464.625
  Hydrophobic surface: 705.933  Hydrophilic surface: 99.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.