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ASINEX-ZINC04908951

 MMsINC code: MMs00402796
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccccc1C(=O)NC1CCN(CC1)CC(=O)Nc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H24FN3O4/c1-30-22(29)15-6-8-16(9-7-15)24-20(27)14-26-12-10-17(11-13-26)25-21(28)18-4-2-3-5-19(18)23/h2-9,17H,10-14H2,1H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.65442  SlogP: 2.4452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372605  Sterimol/B1: 2.47981  Sterimol/B2: 3.9031  Sterimol/B3: 4.10748
  Sterimol/B4: 7.49652  Sterimol/L: 22.9088 
 
 Surface and Volume Properties
  Accessible surface: 714.956  Positive charged surface: 478.814  Negative charged surface: 236.143  Volume: 385.125
  Hydrophobic surface: 601.967  Hydrophilic surface: 112.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00402797
ASINEX-ZINC04908951