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PUBCHEM-ZINC05383656

 MMsINC code: MMs03253682
Type: Neutral
Formula: C20H19BrN2O
SMILES:   Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)(C)C
InChI:   InChI=1/C20H19BrN2O/c1-20(2,3)23-19(24)16-12-18(13-7-6-8-14(21)11-13)22-17-10-5-4-9-15(16)17/h4-12H,1-3H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=93.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.289 g/mol  logS: -6.58675  SlogP: 5.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415378  Sterimol/B1: 2.42498  Sterimol/B2: 4.80318  Sterimol/B3: 6.67352
  Sterimol/B4: 7.81969  Sterimol/L: 14.713 
 
 Surface and Volume Properties
  Accessible surface: 597.923  Positive charged surface: 293.563  Negative charged surface: 295.453  Volume: 338.25
  Hydrophobic surface: 510.363  Hydrophilic surface: 87.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.