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PUBCHEM-ZINC06075300

 MMsINC code: MMs03528037
Type: Neutral
Formula: C24H26BrFN2O2
SMILES:   Brc1cc(F)c(NC(=O)\C(=C/c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)\C#N)
cc1
InChI:   InChI=1/C24H26BrFN2O2/c1-23(2,3)17-10-14(11-18(21(17)29)24(4,5)6)9-15(13-27)22(30)28-20-8-7-16(25)12-19(20)26/h7-12,29H,1-6H3,(H,28,30)/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.386 g/mol  logS: -8.68333  SlogP: 6.43448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194081  Sterimol/B1: 3.96962  Sterimol/B2: 4.2617  Sterimol/B3: 5.58223
  Sterimol/B4: 7.7862  Sterimol/L: 15.9474 
 
 Surface and Volume Properties
  Accessible surface: 673.594  Positive charged surface: 335.752  Negative charged surface: 337.842  Volume: 418.875
  Hydrophobic surface: 469.718  Hydrophilic surface: 203.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.