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IBS-ZINC04907363

 MMsINC code: MMs01907309
Type: Neutral
Formula: C22H19BrN2O
SMILES:   Brc1ccc(cc1)C1=NN(C(C1)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C22H19BrN2O/c1-26-22-10-6-5-9-19(22)21-15-20(16-11-13-17(23)14-12-16)24-25(21)18-7-3-2-4-8-18/h2-14,21H,15H2,1H3/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=110.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.311 g/mol  logS: -6.32072  SlogP: 5.9089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12224  Sterimol/B1: 2.18768  Sterimol/B2: 2.45169  Sterimol/B3: 6.11736
  Sterimol/B4: 10.8821  Sterimol/L: 15.9075 
 
 Surface and Volume Properties
  Accessible surface: 641.485  Positive charged surface: 346.264  Negative charged surface: 295.221  Volume: 362.5
  Hydrophobic surface: 626.183  Hydrophilic surface: 15.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.