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NIH-ZINC06498887

MMsINC code: MMs02537945

Type: Neutral
Formula: C23H23F3N2O4
SMILES:   FC(F)(F)C=1Oc2c(ccc(O)c2CN2CCN(CC2)C)C(=O)C=1c1ccc(OC)cc1
InChI:   InChI=1/C23H23F3N2O4/c1-27-9-11-28(12-10-27)13-17-18(29)8-7-16-20(30)19(14-3-5-15(31-2)6-4-14)22(23(24,25)26)32-21(16)17/h3-8,29H,9-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.441 g/mol  logS: -5.24768  SlogP: 4.3832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779371  Sterimol/B1: 2.24225  Sterimol/B2: 2.9324  Sterimol/B3: 5.09354
  Sterimol/B4: 8.64919  Sterimol/L: 19.2705 
 
 Surface and Volume Properties
  Accessible surface: 671.939  Positive charged surface: 469.582  Negative charged surface: 202.357  Volume: 395.75
  Hydrophobic surface: 509.276  Hydrophilic surface: 162.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs02537946
NIH-ZINC06498887