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ASINEX-ZINC00794975

 MMsINC code: MMs00166580
Type: Neutral
Formula: C21H19FN2O4
SMILES:   Fc1ccc(cc1)C(=O)C=1C(N(CC2OCCC2)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C21H19FN2O4/c22-15-7-5-13(6-8-15)19(25)17-18(14-3-1-9-23-11-14)24(21(27)20(17)26)12-16-4-2-10-28-16/h1,3,5-9,11,16,18,26H,2,4,10,12H2/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.391 g/mol  logS: -3.59446  SlogP: 3.0735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.313085  Sterimol/B1: 2.50029  Sterimol/B2: 3.57193  Sterimol/B3: 8.09556
  Sterimol/B4: 8.50016  Sterimol/L: 14.2998 
 
 Surface and Volume Properties
  Accessible surface: 610.445  Positive charged surface: 384.053  Negative charged surface: 226.392  Volume: 348.75
  Hydrophobic surface: 488.346  Hydrophilic surface: 122.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00166582
ASINEX-ZINC00794975


MMs00166581
ASINEX-ZINC00794975


MMs00166583
ASINEX-ZINC00794975