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PUBCHEM-ZINC06073665

 MMsINC code: MMs03526399
Type: Neutral
Formula: C23H18Br2N2O3
SMILES:   Brc1ccccc1C=1OC(N(N=1)C(=O)C)c1cc(Br)ccc1OCc1ccccc1
InChI:   InChI=1/C23H18Br2N2O3/c1-15(28)27-23(30-22(26-27)18-9-5-6-10-20(18)25)19-13-17(24)11-12-21(19)29-14-16-7-3-2-4-8-16/h2-13,23H,14H2,1H3/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=117.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.216 g/mol  logS: -7.84377  SlogP: 6.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180904  Sterimol/B1: 2.21593  Sterimol/B2: 4.0497  Sterimol/B3: 7.22461
  Sterimol/B4: 9.43477  Sterimol/L: 15.1812 
 
 Surface and Volume Properties
  Accessible surface: 715.96  Positive charged surface: 326.233  Negative charged surface: 389.727  Volume: 416.875
  Hydrophobic surface: 668.238  Hydrophilic surface: 47.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.