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PUBCHEM-ZINC02867678

 MMsINC code: MMs02947173
Type: Neutral
Formula: C24H17BrN2O2
SMILES:   Brc1cc2c(nc(cc2C(=O)Nc2ccc(cc2)C(=O)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H17BrN2O2/c1-15(28)16-7-10-19(11-8-16)26-24(29)21-14-23(17-5-3-2-4-6-17)27-22-12-9-18(25)13-20(21)22/h2-14H,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=123.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.316 g/mol  logS: -7.74125  SlogP: 6.1192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157509  Sterimol/B1: 2.55665  Sterimol/B2: 3.4228  Sterimol/B3: 5.0613
  Sterimol/B4: 9.65982  Sterimol/L: 18.6499 
 
 Surface and Volume Properties
  Accessible surface: 677.937  Positive charged surface: 305.597  Negative charged surface: 362.325  Volume: 382.75
  Hydrophobic surface: 588.115  Hydrophilic surface: 89.822
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.