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ENAMINE-ZINC04880407

 MMsINC code: MMs01561612
Type: Neutral
Formula: C21H22F3N3O3
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N2CCC(CC2)C)=O)ccc1
InChI:   InChI=1/C21H22F3N3O3/c1-14-7-10-27(11-8-14)18(28)13-30-20(29)17-6-3-9-25-19(17)26-16-5-2-4-15(12-16)21(22,23)24/h2-6,9,12,14H,7-8,10-11,13H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.419 g/mol  logS: -4.83255  SlogP: 4.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328459  Sterimol/B1: 2.4572  Sterimol/B2: 4.28156  Sterimol/B3: 4.98064
  Sterimol/B4: 8.15489  Sterimol/L: 19.6635 
 
 Surface and Volume Properties
  Accessible surface: 685.291  Positive charged surface: 413.662  Negative charged surface: 271.628  Volume: 373.5
  Hydrophobic surface: 481.446  Hydrophilic surface: 203.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.