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PUBCHEM-ZINC05427887

 MMsINC code: MMs03267498
Type: Neutral
Formula: C22H16BrNO2
SMILES:   Brc1ccc(cc1)\C=C\C(=O)c1cc(\N=C\c2ccc(O)cc2)ccc1
InChI:   InChI=1/C22H16BrNO2/c23-19-9-4-16(5-10-19)8-13-22(26)18-2-1-3-20(14-18)24-15-17-6-11-21(25)12-7-17/h1-15,25H/b13-8+,24-15+

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Potential Energy
Epot(MMFF94)=92.3018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.279 g/mol  logS: -6.61669  SlogP: 5.8014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0102079  Sterimol/B1: 2.1104  Sterimol/B2: 2.54059  Sterimol/B3: 3.60924
  Sterimol/B4: 6.44809  Sterimol/L: 23.1574 
 
 Surface and Volume Properties
  Accessible surface: 666.561  Positive charged surface: 301.405  Negative charged surface: 365.157  Volume: 355.75
  Hydrophobic surface: 565.096  Hydrophilic surface: 101.465
 
 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.