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ASINEX-ZINC00728273

 MMsINC code: MMs00155891
Type: Neutral
Formula: C18H17BrN2O2
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C(/C(=O)N(CC)CC)\C#N
InChI:   InChI=1/C18H17BrN2O2/c1-3-21(4-2)18(22)14(12-20)11-16-9-10-17(23-16)13-5-7-15(19)8-6-13/h5-11H,3-4H2,1-2H3/b14-11+

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Potential Energy
Epot(MMFF94)=94.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.25 g/mol  logS: -6.20936  SlogP: 4.48448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308542  Sterimol/B1: 2.04587  Sterimol/B2: 4.56786  Sterimol/B3: 5.13125
  Sterimol/B4: 5.53949  Sterimol/L: 17.8483 
 
 Surface and Volume Properties
  Accessible surface: 575.714  Positive charged surface: 292.706  Negative charged surface: 283.008  Volume: 322.875
  Hydrophobic surface: 483.132  Hydrophilic surface: 92.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.