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CHEMBRIDGE-ZINC02892562

 MMsINC code: MMs00737028
Type: Neutral
Formula: C26H19Br2NO2
SMILES:   BrC12C3C(C(Br)(c4c1cccc4)c1c2cccc1)C(=O)N(C3=O)c1cc(C)c(cc1)
C
InChI:   InChI=1/C26H19Br2NO2/c1-14-11-12-16(13-15(14)2)29-23(30)21-22(24(29)31)26(28)18-8-4-3-7-17(18)25(21,27)19-9-5-6-10-20(19)26/h3-13,21-22H,1-2H3/t21-,22-,25-,26+/m1/s1

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Potential Energy
Epot(MMFF94)=222.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 537.251 g/mol  logS: -8.44559  SlogP: 6.33624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159806  Sterimol/B1: 3.80376  Sterimol/B2: 4.67733  Sterimol/B3: 5.75847
  Sterimol/B4: 6.62281  Sterimol/L: 16.4977 
 
 Surface and Volume Properties
  Accessible surface: 652.787  Positive charged surface: 286.086  Negative charged surface: 366.701  Volume: 418.25
  Hydrophobic surface: 495.502  Hydrophilic surface: 157.285
 
 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.