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CHEMSTAR-ZINC04132435

 MMsINC code: MMs01108292
Type: Neutral
Formula: C18H18Br2N2O2
SMILES:   Brc1cc(Br)c(O)cc1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H18Br2N2O2/c1-18(2,3)13-6-4-11(5-7-13)17(24)22-21-10-12-8-16(23)15(20)9-14(12)19/h4-10,23H,1-3H3,(H,22,24)/b21-10+

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Potential Energy
Epot(MMFF94)=125.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.162 g/mol  logS: -7.37656  SlogP: 4.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018581  Sterimol/B1: 2.3596  Sterimol/B2: 4.05391  Sterimol/B3: 4.36716
  Sterimol/B4: 4.88791  Sterimol/L: 20.1347 
 
 Surface and Volume Properties
  Accessible surface: 626.736  Positive charged surface: 306.261  Negative charged surface: 320.475  Volume: 352.125
  Hydrophobic surface: 472.883  Hydrophilic surface: 153.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.