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PUBCHEM-ZINC02542500

 MMsINC code: MMs02896716
Type: Neutral
Formula: C25H23BrN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2cc(ccc2)C)c(OC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C25H23BrN2O4/c1-3-13-31-22-10-7-18(8-11-22)25(30)32-23-12-9-21(26)15-20(23)16-27-28-24(29)19-6-4-5-17(2)14-19/h4-12,14-16H,3,13H2,1-2H3,(H,28,29)/b27-16+

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Potential Energy
Epot(MMFF94)=135.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.373 g/mol  logS: -7.79588  SlogP: 5.52942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596075  Sterimol/B1: 2.22896  Sterimol/B2: 2.42102  Sterimol/B3: 5.71953
  Sterimol/B4: 11.2636  Sterimol/L: 19.7696 
 
 Surface and Volume Properties
  Accessible surface: 761.069  Positive charged surface: 422.574  Negative charged surface: 338.495  Volume: 435.75
  Hydrophobic surface: 662.979  Hydrophilic surface: 98.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.