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PUBCHEM-ZINC02796356

 MMsINC code: MMs02929018
Type: Neutral
Formula: C17H22BrN3O2
SMILES:   Brc1c(n(nc1C)CC(C(=O)Nc1cc(ccc1OC)C)C)C
InChI:   InChI=1/C17H22BrN3O2/c1-10-6-7-15(23-5)14(8-10)19-17(22)11(2)9-21-13(4)16(18)12(3)20-21/h6-8,11H,9H2,1-5H3,(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.286 g/mol  logS: -4.03652  SlogP: 4.12066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697897  Sterimol/B1: 2.12727  Sterimol/B2: 2.95998  Sterimol/B3: 4.62535
  Sterimol/B4: 8.79468  Sterimol/L: 16.9275 
 
 Surface and Volume Properties
  Accessible surface: 616.038  Positive charged surface: 377.753  Negative charged surface: 238.285  Volume: 335.625
  Hydrophobic surface: 546.604  Hydrophilic surface: 69.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.