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PUBCHEM-ZINC04211524

 MMsINC code: MMs03101313
Type: Neutral
Formula: C26H30F3N3O3
SMILES:   FC(F)(F)c1cc(ccc1)C(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCC(CC2)C)cc
1
InChI:   InChI=1/C26H30F3N3O3/c1-17-9-11-32(12-10-17)23-8-7-20(15-22(23)25(34)30-16-21-6-3-13-35-21)31-24(33)18-4-2-5-19(14-18)26(27,28)29/h2,4-5,7-8,14-15,17,21H,3,6,9-13,16H2,1H3,(H,30,34)(H,31,33)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.538 g/mol  logS: -6.44935  SlogP: 5.4143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489473  Sterimol/B1: 2.08963  Sterimol/B2: 3.64497  Sterimol/B3: 3.85397
  Sterimol/B4: 13.3981  Sterimol/L: 19.4788 
 
 Surface and Volume Properties
  Accessible surface: 795.056  Positive charged surface: 504.114  Negative charged surface: 290.942  Volume: 447.125
  Hydrophobic surface: 590.767  Hydrophilic surface: 204.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.