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IBS-ZINC06660059

 MMsINC code: MMs01960393
Type: Neutral
Formula: C22H21F2N3O3
SMILES:   Fc1cc(NC(=O)C2CCC(CC2)CN2C(=O)c3c(NC2=O)cccc3)ccc1F
InChI:   InChI=1/C22H21F2N3O3/c23-17-10-9-15(11-18(17)24)25-20(28)14-7-5-13(6-8-14)12-27-21(29)16-3-1-2-4-19(16)26-22(27)30/h1-4,9-11,13-14H,5-8,12H2,(H,25,28)(H,26,30)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.424 g/mol  logS: -5.20703  SlogP: 4.3976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791818  Sterimol/B1: 3.78868  Sterimol/B2: 3.86696  Sterimol/B3: 5.24548
  Sterimol/B4: 5.59401  Sterimol/L: 17.9269 
 
 Surface and Volume Properties
  Accessible surface: 632.891  Positive charged surface: 368.038  Negative charged surface: 264.854  Volume: 363.875
  Hydrophobic surface: 527.777  Hydrophilic surface: 105.114
 
 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.