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MAYBRIDGE-ZINC01045423

 MMsINC code: MMs02155990
Type: Neutral
Formula: C22H14BrNO2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\C(=O)c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C22H14BrNO2/c23-17-10-11-20-18(12-17)19(22(26)24-20)13-21(25)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H,(H,24,26)/b19-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.263 g/mol  logS: -7.8408  SlogP: 5.3345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000575459  Sterimol/B1: 2.16978  Sterimol/B2: 2.458  Sterimol/B3: 5.37763
  Sterimol/B4: 5.6509  Sterimol/L: 19.2555 
 
 Surface and Volume Properties
  Accessible surface: 611.952  Positive charged surface: 256.289  Negative charged surface: 343.914  Volume: 343.75
  Hydrophobic surface: 522.197  Hydrophilic surface: 89.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.