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ENAMINE-ZINC04514346

 MMsINC code: MMs01544624
Type: Neutral
Formula: C22H24FN3O3
SMILES:   Fc1ccc(cc1)C1(NC(=O)N(CC(=O)N(Cc2ccc(cc2)C)C)C1=O)CC
InChI:   InChI=1/C22H24FN3O3/c1-4-22(17-9-11-18(23)12-10-17)20(28)26(21(29)24-22)14-19(27)25(3)13-16-7-5-15(2)6-8-16/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)=63.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.45 g/mol  logS: -4.93475  SlogP: 3.52772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923329  Sterimol/B1: 2.23045  Sterimol/B2: 2.37376  Sterimol/B3: 6.03342
  Sterimol/B4: 7.50603  Sterimol/L: 18.9343 
 
 Surface and Volume Properties
  Accessible surface: 649.748  Positive charged surface: 391.334  Negative charged surface: 258.414  Volume: 379.125
  Hydrophobic surface: 532.457  Hydrophilic surface: 117.291
 
 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.