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AURORAFEINCHEMIE-ZINC03240944

 MMsINC code: MMs00455763
Type: Neutral
Formula: C22H25FN2O4
SMILES:   Fc1ccc(cc1)CCNC(=O)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H25FN2O4/c1-15(2)20(25-21(27)17-6-4-3-5-7-17)22(28)29-14-19(26)24-13-12-16-8-10-18(23)11-9-16/h3-11,15,20H,12-14H2,1-2H3,(H,24,26)(H,25,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.45 g/mol  logS: -4.96685  SlogP: 2.48217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036379  Sterimol/B1: 1.9697  Sterimol/B2: 3.34673  Sterimol/B3: 5.48988
  Sterimol/B4: 5.78075  Sterimol/L: 23.4017 
 
 Surface and Volume Properties
  Accessible surface: 709.917  Positive charged surface: 416.259  Negative charged surface: 293.657  Volume: 384.5
  Hydrophobic surface: 566.401  Hydrophilic surface: 143.516
 
 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.