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ENAMINE-ZINC05168038

 MMsINC code: MMs01594421
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)N(Cc2ccccc2OC)C)C1=O)CC
InChI:   InChI=1/C22H24FN3O4/c1-4-22(16-9-11-17(23)12-10-16)20(28)26(21(29)24-22)14-19(27)25(2)13-15-7-5-6-8-18(15)30-3/h5-12H,4,13-14H2,1-3H3,(H,24,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.51121  SlogP: 3.2279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763697  Sterimol/B1: 2.43912  Sterimol/B2: 3.14537  Sterimol/B3: 4.74442
  Sterimol/B4: 7.16183  Sterimol/L: 18.4534 
 
 Surface and Volume Properties
  Accessible surface: 657.642  Positive charged surface: 417.71  Negative charged surface: 239.932  Volume: 383.625
  Hydrophobic surface: 538.028  Hydrophilic surface: 119.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.