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CHEMBRIDGE-ZINC00953523

 MMsINC code: MMs00648184
Type: Neutral
Formula: C22H23F3N2O3
SMILES:   FC(F)(F)c1cc(NC(=O)c2ccc(OCC(=O)NC3CCCCC3)cc2)ccc1
InChI:   InChI=1/C22H23F3N2O3/c23-22(24,25)16-5-4-8-18(13-16)27-21(29)15-9-11-19(12-10-15)30-14-20(28)26-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.431 g/mol  logS: -6.10551  SlogP: 5.0969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204836  Sterimol/B1: 2.38292  Sterimol/B2: 2.86917  Sterimol/B3: 4.50292
  Sterimol/B4: 6.87466  Sterimol/L: 23.3088 
 
 Surface and Volume Properties
  Accessible surface: 702.262  Positive charged surface: 395.996  Negative charged surface: 306.266  Volume: 375
  Hydrophobic surface: 510.121  Hydrophilic surface: 192.141
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.