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CHEMBRIDGE-ZINC02052764

 MMsINC code: MMs00700945
Type: Neutral
Formula: C25H17Br2NO2
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1ccc(cc1)C
InChI:   InChI=1/C25H17Br2NO2/c1-14-10-12-15(13-11-14)28-22(29)20-21(23(28)30)25(27)17-7-3-2-6-16(17)24(20,26)18-8-4-5-9-19(18)25/h2-13,20-21H,1H3/t20-,21+,24-,25+

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Potential Energy
Epot(MMFF94)=139.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.224 g/mol  logS: -7.97167  SlogP: 6.02782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137153  Sterimol/B1: 4.21765  Sterimol/B2: 5.36968  Sterimol/B3: 5.3782
  Sterimol/B4: 5.81916  Sterimol/L: 16.7747 
 
 Surface and Volume Properties
  Accessible surface: 615.85  Positive charged surface: 275.065  Negative charged surface: 340.785  Volume: 402.375
  Hydrophobic surface: 457.092  Hydrophilic surface: 158.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.