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ENAMINE-ZINC03192823

 MMsINC code: MMs01301879
Type: Neutral
Formula: C17H17BrN2O3
SMILES:   Brc1oc(cc1)\C=C\C(=O)Nc1ccc(N2CCOCC2)cc1
InChI:   InChI=1/C17H17BrN2O3/c18-16-7-5-15(23-16)6-8-17(21)19-13-1-3-14(4-2-13)20-9-11-22-12-10-20/h1-8H,9-12H2,(H,19,21)/b8-6+

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Potential Energy
Epot(MMFF94)=123.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.238 g/mol  logS: -5.2328  SlogP: 3.5306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209121  Sterimol/B1: 2.80097  Sterimol/B2: 3.27249  Sterimol/B3: 3.43525
  Sterimol/B4: 4.85974  Sterimol/L: 19.7057 
 
 Surface and Volume Properties
  Accessible surface: 602.766  Positive charged surface: 337.736  Negative charged surface: 265.03  Volume: 314.25
  Hydrophobic surface: 528.35  Hydrophilic surface: 74.416
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.