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ENAMINE-ZINC03255973

 MMsINC code: MMs01333480
Type: Neutral
Formula: C21H22F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NC2CCCCC2)=O)ccc1
InChI:   InChI=1/C21H22F3N3O3/c22-21(23,24)14-6-4-9-16(12-14)27-19-17(10-5-11-25-19)20(29)30-13-18(28)26-15-7-2-1-3-8-15/h4-6,9-12,15H,1-3,7-8,13H2,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.419 g/mol  logS: -5.14031  SlogP: 4.7612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025603  Sterimol/B1: 3.07765  Sterimol/B2: 4.3077  Sterimol/B3: 6.01469
  Sterimol/B4: 6.06057  Sterimol/L: 20.6321 
 
 Surface and Volume Properties
  Accessible surface: 699.667  Positive charged surface: 423.201  Negative charged surface: 276.466  Volume: 371.125
  Hydrophobic surface: 501.332  Hydrophilic surface: 198.335
 
 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.