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CHEMBRIDGE-ZINC02957264

 MMsINC code: MMs00743502
Type: Neutral
Formula: C25H21BrN2O4
SMILES:   Brc1cc(ccc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C25H21BrN2O4/c26-20-13-7-10-18(14-20)16-21(27-23(29)19-11-5-2-6-12-19)24(30)28-22(25(31)32)15-17-8-3-1-4-9-17/h1-14,16,22H,15H2,(H,27,29)(H,28,30)(H,31,32)/b21-16-/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.357 g/mol  logS: -6.95845  SlogP: 4.03207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221142  Sterimol/B1: 2.55537  Sterimol/B2: 6.00286  Sterimol/B3: 6.97431
  Sterimol/B4: 8.90277  Sterimol/L: 15.1034 
 
 Surface and Volume Properties
  Accessible surface: 724.161  Positive charged surface: 347.977  Negative charged surface: 376.184  Volume: 426.25
  Hydrophobic surface: 588.727  Hydrophilic surface: 135.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00743503
CHEMBRIDGE-ZINC02957264