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PUBCHEM-ZINC02796250

 MMsINC code: MMs02928959
Type: Neutral
Formula: C16H20BrN3O2
SMILES:   Brc1c(n(nc1C)CC(C(=O)Nc1cc(OC)ccc1)C)C
InChI:   InChI=1/C16H20BrN3O2/c1-10(9-20-12(3)15(17)11(2)19-20)16(21)18-13-6-5-7-14(8-13)22-4/h5-8,10H,9H2,1-4H3,(H,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=64.6451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.259 g/mol  logS: -3.5626  SlogP: 3.81224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341765  Sterimol/B1: 2.48948  Sterimol/B2: 2.8639  Sterimol/B3: 3.91878
  Sterimol/B4: 6.27247  Sterimol/L: 18.5315 
 
 Surface and Volume Properties
  Accessible surface: 591.905  Positive charged surface: 352.56  Negative charged surface: 239.345  Volume: 318.5
  Hydrophobic surface: 514.641  Hydrophilic surface: 77.264
 
 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.