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PUBCHEM-ZINC02543025

 MMsINC code: MMs02897177
Type: Neutral
Formula: C24H20BrFN2O4
SMILES:   Brc1cc(\C=N\NC(=O)c2ccccc2F)c(OC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C24H20BrFN2O4/c1-2-13-31-19-10-7-16(8-11-19)24(30)32-22-12-9-18(25)14-17(22)15-27-28-23(29)20-5-3-4-6-21(20)26/h3-12,14-15H,2,13H2,1H3,(H,28,29)/b27-15+

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Potential Energy
Epot(MMFF94)=132.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.336 g/mol  logS: -7.61694  SlogP: 5.3601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612085  Sterimol/B1: 2.23282  Sterimol/B2: 3.5958  Sterimol/B3: 5.72313
  Sterimol/B4: 10.4395  Sterimol/L: 19.9195 
 
 Surface and Volume Properties
  Accessible surface: 736.071  Positive charged surface: 399.233  Negative charged surface: 336.838  Volume: 421.5
  Hydrophobic surface: 637.589  Hydrophilic surface: 98.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.