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PUBCHEM-ZINC05431670

 MMsINC code: MMs03268134
Type: Neutral
Formula: C17H17BrN2O2
SMILES:   Brc1ccc(cc1)C(=O)N\N=C\c1ccc(OCCC)cc1
InChI:   InChI=1/C17H17BrN2O2/c1-2-11-22-16-9-3-13(4-10-16)12-19-20-17(21)14-5-7-15(18)8-6-14/h3-10,12H,2,11H2,1H3,(H,20,21)/b19-12+

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Potential Energy
Epot(MMFF94)=85.6211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.239 g/mol  logS: -5.2079  SlogP: 4.0018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.004238  Sterimol/B1: 2.37505  Sterimol/B2: 2.37602  Sterimol/B3: 2.57042
  Sterimol/B4: 6.53922  Sterimol/L: 22.0106 
 
 Surface and Volume Properties
  Accessible surface: 621.972  Positive charged surface: 328.304  Negative charged surface: 293.667  Volume: 314.25
  Hydrophobic surface: 516.157  Hydrophilic surface: 105.815
 
 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.