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PUBCHEM-ZINC06857357

 MMsINC code: MMs03877716
Type: Neutral
Formula: C22H29BrFNO
SMILES:   Brc1cc(CNC(CC(C)(C)C)(C)C)c(OCc2ccc(F)cc2)cc1
InChI:   InChI=1/C22H29BrFNO/c1-21(2,3)15-22(4,5)25-13-17-12-18(23)8-11-20(17)26-14-16-6-9-19(24)10-7-16/h6-12,25H,13-15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.382 g/mol  logS: -7.05809  SlogP: 7.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299816  Sterimol/B1: 2.44467  Sterimol/B2: 4.86606  Sterimol/B3: 6.31449
  Sterimol/B4: 9.18432  Sterimol/L: 12.6343 
 
 Surface and Volume Properties
  Accessible surface: 627.255  Positive charged surface: 339.587  Negative charged surface: 287.668  Volume: 390.625
  Hydrophobic surface: 554.69  Hydrophilic surface: 72.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03877717
PUBCHEM-ZINC06857357