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ENAMINE-ZINC03256204

 MMsINC code: MMs01333619
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)N(Cc2ccccc2)CC)C1=O)CC
InChI:   InChI=1/C22H24FN3O3/c1-3-22(17-10-12-18(23)13-11-17)20(28)26(21(29)24-22)15-19(27)25(4-2)14-16-8-6-5-7-9-16/h5-13H,3-4,14-15H2,1-2H3,(H,24,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.78804  SlogP: 3.6094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978276  Sterimol/B1: 2.27837  Sterimol/B2: 2.60494  Sterimol/B3: 5.74647
  Sterimol/B4: 8.40996  Sterimol/L: 18.0784 
 
 Surface and Volume Properties
  Accessible surface: 645.311  Positive charged surface: 369.886  Negative charged surface: 275.426  Volume: 379.25
  Hydrophobic surface: 511.048  Hydrophilic surface: 134.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.