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PUBCHEM-ZINC02543071

 MMsINC code: MMs02897221
Type: Neutral
Formula: C22H17BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(cc2)C)c(OC(=O)c2ccccc2)cc1
InChI:   InChI=1/C22H17BrN2O3/c1-15-7-9-16(10-8-15)21(26)25-24-14-18-13-19(23)11-12-20(18)28-22(27)17-5-3-2-4-6-17/h2-14H,1H3,(H,25,26)/b24-14+

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Potential Energy
Epot(MMFF94)=125.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.293 g/mol  logS: -7.21652  SlogP: 4.74062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453433  Sterimol/B1: 3.6362  Sterimol/B2: 3.85411  Sterimol/B3: 4.81531
  Sterimol/B4: 8.32453  Sterimol/L: 17.8609 
 
 Surface and Volume Properties
  Accessible surface: 651.568  Positive charged surface: 333.531  Negative charged surface: 318.037  Volume: 375.25
  Hydrophobic surface: 584.505  Hydrophilic surface: 67.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.