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IFLAB-ZINC04194586

 MMsINC code: MMs02027855
Type: Neutral
Formula: C20H21BrN2O3
SMILES:   Brc1ccc(cc1)C1=NN(C(=O)CC)C(C1)c1ccc(OC)cc1OC
InChI:   InChI=1/C20H21BrN2O3/c1-4-20(24)23-18(16-10-9-15(25-2)11-19(16)26-3)12-17(22-23)13-5-7-14(21)8-6-13/h5-11,18H,4,12H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=101.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.303 g/mol  logS: -5.162  SlogP: 4.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216904  Sterimol/B1: 2.40474  Sterimol/B2: 3.94181  Sterimol/B3: 5.97363
  Sterimol/B4: 10.1176  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 660.71  Positive charged surface: 415.97  Negative charged surface: 244.74  Volume: 363.125
  Hydrophobic surface: 592.256  Hydrophilic surface: 68.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.