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CHEMBRIDGE-ZINC01227687

 MMsINC code: MMs00691369
Type: Neutral
Formula: C24H26F2N2O4
SMILES:   Fc1ccc(NCC(O)COc2ccc(OCC(O)CNc3ccc(F)cc3)cc2)cc1
InChI:   InChI=1/C24H26F2N2O4/c25-17-1-5-19(6-2-17)27-13-21(29)15-31-23-9-11-24(12-10-23)32-16-22(30)14-28-20-7-3-18(26)4-8-20/h1-12,21-22,27-30H,13-16H2/t21-,22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.478 g/mol  logS: -4.85212  SlogP: 3.6684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778232  Sterimol/B1: 2.38419  Sterimol/B2: 3.38887  Sterimol/B3: 5.03842
  Sterimol/B4: 6.77716  Sterimol/L: 25.3418 
 
 Surface and Volume Properties
  Accessible surface: 787.85  Positive charged surface: 462.959  Negative charged surface: 324.891  Volume: 416.375
  Hydrophobic surface: 655.781  Hydrophilic surface: 132.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.