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PUBCHEM-ZINC05381307

 MMsINC code: MMs03252806
Type: Neutral
Formula: C22H24FN3O2
SMILES:   Fc1cc(ccc1)C(=O)N\N=C(/C)\c1cc(NC(=O)C2CCCCC2)ccc1
InChI:   InChI=1/C22H24FN3O2/c1-15(25-26-22(28)18-10-5-11-19(23)13-18)17-9-6-12-20(14-17)24-21(27)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,24,27)(H,26,28)/b25-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.451 g/mol  logS: -6.1959  SlogP: 4.4985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788623  Sterimol/B1: 2.37596  Sterimol/B2: 4.31569  Sterimol/B3: 4.56307
  Sterimol/B4: 8.61585  Sterimol/L: 19.5021 
 
 Surface and Volume Properties
  Accessible surface: 665.381  Positive charged surface: 406.852  Negative charged surface: 258.529  Volume: 367.125
  Hydrophobic surface: 570.538  Hydrophilic surface: 94.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.