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ENAMINE-ZINC05168032

 MMsINC code: MMs01594420
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7673 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: 0.0926984  Sterimol/B1: 2.21505  Sterimol/B2: 3.03516  Sterimol/B3: 5.05088
  Sterimol/B4: 8.77898  Sterimol/L: 16.6955 
 
 Surface and Volume Properties
  Accessible surface: 665.759  Positive charged surface: 421.656  Negative charged surface: 244.103  Volume: 385.5
  Hydrophobic surface: 543.386  Hydrophilic surface: 122.373
 
 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.