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ASINEX-ZINC04125920

 MMsINC code: MMs00306078
Type: Tautomer
Formula: C22H23FN2O3
SMILES:   Fc1ccccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccc(cc1)C
InChI:   InChI=1/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.435 g/mol  logS: -4.52939  SlogP: 3.21292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.237901  Sterimol/B1: 2.31973  Sterimol/B2: 2.61295  Sterimol/B3: 7.05854
  Sterimol/B4: 8.91636  Sterimol/L: 14.8605 
 
 Surface and Volume Properties
  Accessible surface: 608.247  Positive charged surface: 408.069  Negative charged surface: 200.179  Volume: 365
  Hydrophobic surface: 494.722  Hydrophilic surface: 113.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00306077
ASINEX-ZINC04125920