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CHEMBLOCK-ZINC04581040

MMsINC code: MMs00559429

Type: Neutral
Formula: C21H26F3N3O3
SMILES:   FC(F)(F)C1(NC(=O)N(CCc2ccccc2)C1=O)NC(=O)CCC1CCCCC1
InChI:   InChI=1/C21H26F3N3O3/c22-21(23,24)20(25-17(28)12-11-15-7-3-1-4-8-15)18(29)27(19(30)26-20)14-13-16-9-5-2-6-10-16/h2,5-6,9-10,15H,1,3-4,7-8,11-14H2,(H,25,28)(H,26,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.451 g/mol  logS: -6.37379  SlogP: 3.93607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0375949  Sterimol/B1: 2.86785  Sterimol/B2: 3.0452  Sterimol/B3: 4.31552
  Sterimol/B4: 7.7058  Sterimol/L: 20.5866 
 
 Surface and Volume Properties
  Accessible surface: 685.7  Positive charged surface: 419.625  Negative charged surface: 266.074  Volume: 379.625
  Hydrophobic surface: 494.037  Hydrophilic surface: 191.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.