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CHEMBRIDGE-ZINC01321177

 MMsINC code: MMs00693836
Type: Neutral
Formula: C16H19BrN2O2
SMILES:   Brc1ccc(nc1)NC(=O)C12CC(=O)C(CC1)(C)C2(C)C
InChI:   InChI=1/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,8-11(15)20)13(21)19-12-5-4-10(17)9-18-12/h4-5,9H,6-8H2,1-3H3,(H,18,19,21)/t15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=88.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.244 g/mol  logS: -3.46647  SlogP: 3.5681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111245  Sterimol/B1: 2.42145  Sterimol/B2: 2.48144  Sterimol/B3: 4.89577
  Sterimol/B4: 5.36745  Sterimol/L: 16.1985 
 
 Surface and Volume Properties
  Accessible surface: 521.556  Positive charged surface: 280.82  Negative charged surface: 240.736  Volume: 296
  Hydrophobic surface: 403.175  Hydrophilic surface: 118.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.