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CHEMDIV-ZINC04920733

 MMsINC code: MMs00967655
Type: Neutral
Formula: C19H18BrN3O2
SMILES:   Brc1cc(C)c(NC(=O)CCc2onc(n2)-c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H18BrN3O2/c1-12-3-5-14(6-4-12)19-22-18(25-23-19)10-9-17(24)21-16-8-7-15(20)11-13(16)2/h3-8,11H,9-10H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=83.9245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.276 g/mol  logS: -6.82189  SlogP: 4.68721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261571  Sterimol/B1: 2.90058  Sterimol/B2: 3.54297  Sterimol/B3: 3.69521
  Sterimol/B4: 5.31809  Sterimol/L: 22.1484 
 
 Surface and Volume Properties
  Accessible surface: 653.456  Positive charged surface: 334.557  Negative charged surface: 318.9  Volume: 344.25
  Hydrophobic surface: 573.235  Hydrophilic surface: 80.221
 
 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.