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PUBCHEM-ZINC06191139

 MMsINC code: MMs03591364
Type: Neutral
Formula: C24H20BrF2N2O2+
SMILES:   Brc1ccc(N2CC(O)([N+]3=C2CCc2c3cccc2)c2ccc(OC(F)F)cc2)cc1
InChI:   InChI=1/C24H20BrF2N2O2/c25-18-8-10-19(11-9-18)28-15-24(30,17-6-12-20(13-7-17)31-23(26)27)29-21-4-2-1-3-16(21)5-14-22(28)29/h1-4,6-13,23,30H,5,14-15H2/q+1/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=128.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.336 g/mol  logS: -6.32982  SlogP: 6.13607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214747  Sterimol/B1: 2.36124  Sterimol/B2: 3.74661  Sterimol/B3: 5.03137
  Sterimol/B4: 9.22304  Sterimol/L: 16.9763 
 
 Surface and Volume Properties
  Accessible surface: 666.778  Positive charged surface: 331.142  Negative charged surface: 335.636  Volume: 402.625
  Hydrophobic surface: 542.502  Hydrophilic surface: 124.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.