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CHEMBLOCK-ZINC03085923

MMsINC code: MMs00535783

Type: Neutral
Formula: C21H17BrN2O2
SMILES:   Brc1ccccc1COc1ccc(cc1)C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C21H17BrN2O2/c22-20-9-5-4-8-18(20)15-26-19-12-10-17(11-13-19)21(25)24-23-14-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)/b23-14+

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Potential Energy
Epot(MMFF94)=110.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.283 g/mol  logS: -6.44682  SlogP: 5.0584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00107902  Sterimol/B1: 2.37252  Sterimol/B2: 2.37759  Sterimol/B3: 5.05818
  Sterimol/B4: 5.23851  Sterimol/L: 22.6512 
 
 Surface and Volume Properties
  Accessible surface: 669.131  Positive charged surface: 318.235  Negative charged surface: 350.895  Volume: 358.5
  Hydrophobic surface: 591.101  Hydrophilic surface: 78.03
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.