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ENAMINE-ZINC03336873

 MMsINC code: MMs01380425
Type: Tautomer
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1oc2c(cccc2)c1COC
InChI:   InChI=1/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -5.11973  SlogP: 4.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439064  Sterimol/B1: 2.1799  Sterimol/B2: 3.77642  Sterimol/B3: 4.13259
  Sterimol/B4: 9.70569  Sterimol/L: 18.087 
 
 Surface and Volume Properties
  Accessible surface: 660.229  Positive charged surface: 423.934  Negative charged surface: 231.267  Volume: 365
  Hydrophobic surface: 497.913  Hydrophilic surface: 162.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01380424
ENAMINE-ZINC03336873