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ASINEX-ZINC00928815

 MMsINC code: MMs00223715
Type: Neutral
Formula: C22H25FN2O5
SMILES:   Fc1ccc(cc1)C(=O)Nc1cc(OCC)c(NC(=O)C2OCCC2)cc1OCC
InChI:   InChI=1/C22H25FN2O5/c1-3-28-19-13-17(25-22(27)18-6-5-11-30-18)20(29-4-2)12-16(19)24-21(26)14-7-9-15(23)10-8-14/h7-10,12-13,18H,3-6,11H2,1-2H3,(H,24,26)(H,25,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.449 g/mol  logS: -5.30214  SlogP: 3.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381882  Sterimol/B1: 2.31694  Sterimol/B2: 2.95824  Sterimol/B3: 4.03579
  Sterimol/B4: 12.2034  Sterimol/L: 19.7796 
 
 Surface and Volume Properties
  Accessible surface: 727.253  Positive charged surface: 497.84  Negative charged surface: 229.413  Volume: 386.625
  Hydrophobic surface: 597.734  Hydrophilic surface: 129.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.