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CHEMBLOCK-ZINC01079725

 MMsINC code: MMs00514921
Type: Neutral
Formula: C22H27F3N2O3
SMILES:   FC(F)(F)COC(=O)C1CCCCC1C(=O)NCCc1c2c([nH]c1C)c(ccc2)C
InChI:   InChI=1/C22H27F3N2O3/c1-13-6-5-9-16-15(14(2)27-19(13)16)10-11-26-20(28)17-7-3-4-8-18(17)21(29)30-12-22(23,24)25/h5-6,9,17-18,27H,3-4,7-8,10-12H2,1-2H3,(H,26,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.463 g/mol  logS: -4.94318  SlogP: 4.77521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643091  Sterimol/B1: 3.42849  Sterimol/B2: 4.91778  Sterimol/B3: 5.89864
  Sterimol/B4: 6.77296  Sterimol/L: 18.1282 
 
 Surface and Volume Properties
  Accessible surface: 709.297  Positive charged surface: 419.248  Negative charged surface: 285.174  Volume: 386.25
  Hydrophobic surface: 528.253  Hydrophilic surface: 181.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.