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ENAMINE-ZINC03266508

 MMsINC code: MMs01339925
Type: Neutral
Formula: C20H20F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC2CCCC2)=O)ccc1
InChI:   InChI=1/C20H20F3N3O3/c21-20(22,23)13-5-3-8-15(11-13)26-18-16(9-4-10-24-18)19(28)29-12-17(27)25-14-6-1-2-7-14/h3-5,8-11,14H,1-2,6-7,12H2,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.392 g/mol  logS: -4.62509  SlogP: 4.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026599  Sterimol/B1: 2.84644  Sterimol/B2: 4.11368  Sterimol/B3: 6.0171
  Sterimol/B4: 6.30616  Sterimol/L: 19.6834 
 
 Surface and Volume Properties
  Accessible surface: 679.61  Positive charged surface: 398.076  Negative charged surface: 281.534  Volume: 354.375
  Hydrophobic surface: 483.772  Hydrophilic surface: 195.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.