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ENAMINE-ZINC03541573

 MMsINC code: MMs01498640
Type: Neutral
Formula: C24H25FN3O3+
SMILES:   Fc1ccc(NC(=O)C([NH+](CC(=O)Nc2ccc(OC)cc2)C)c2ccccc2)cc1
InChI:   InChI=1/C24H24FN3O3/c1-28(16-22(29)26-19-12-14-21(31-2)15-13-19)23(17-6-4-3-5-7-17)24(30)27-20-10-8-18(25)9-11-20/h3-15,23H,16H2,1-2H3,(H,26,29)(H,27,30)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.48 g/mol  logS: -5.57016  SlogP: 2.763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644824  Sterimol/B1: 2.73444  Sterimol/B2: 2.99411  Sterimol/B3: 4.9111
  Sterimol/B4: 10.8644  Sterimol/L: 19.0651 
 
 Surface and Volume Properties
  Accessible surface: 740.345  Positive charged surface: 461.649  Negative charged surface: 278.695  Volume: 411
  Hydrophobic surface: 652.526  Hydrophilic surface: 87.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01498641
ENAMINE-ZINC03541573