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ASINEX-ZINC00813568

 MMsINC code: MMs00176986
Type: Neutral
Formula: C22H19FN2O3
SMILES:   Fc1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C22H19FN2O3/c1-13(26)19-20(14-6-8-16(23)9-7-14)25(22(28)21(19)27)11-10-15-12-24-18-5-3-2-4-17(15)18/h2-9,12,19-20,24H,10-11H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.403 g/mol  logS: -4.41465  SlogP: 3.30277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161073  Sterimol/B1: 2.33017  Sterimol/B2: 3.75601  Sterimol/B3: 6.5267
  Sterimol/B4: 7.62089  Sterimol/L: 15.4907 
 
 Surface and Volume Properties
  Accessible surface: 617.675  Positive charged surface: 318.413  Negative charged surface: 294.803  Volume: 349.75
  Hydrophobic surface: 465.343  Hydrophilic surface: 152.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00176987
ASINEX-ZINC00813568


MMs00176989
ASINEX-ZINC00813568


MMs00176988
ASINEX-ZINC00813568