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ASINEX-ZINC04910141

 MMsINC code: MMs00403359
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccccc1C(=O)NC1CCN(CC1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C22H24FN3O4/c23-18-4-2-1-3-17(18)22(28)25-16-7-9-26(10-8-16)13-21(27)24-12-15-5-6-19-20(11-15)30-14-29-19/h1-6,11,16H,7-10,12-14H2,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.449 g/mol  logS: -4.17183  SlogP: 2.3314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313792  Sterimol/B1: 2.36259  Sterimol/B2: 3.7704  Sterimol/B3: 4.71277
  Sterimol/B4: 5.16254  Sterimol/L: 23.5371 
 
 Surface and Volume Properties
  Accessible surface: 702.54  Positive charged surface: 474.226  Negative charged surface: 228.314  Volume: 380.5
  Hydrophobic surface: 567.264  Hydrophilic surface: 135.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00403360
ASINEX-ZINC04910141