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ASINEX-ZINC04910146

 MMsINC code: MMs00403362
Type: Neutral
Formula: C22H24FN3O4
SMILES:   Fc1ccc(cc1)C(=O)NC1CCN(CC1)CC(=O)NCc1cc2OCOc2cc1
InChI:   InChI=1/C22H24FN3O4/c23-17-4-2-16(3-5-17)22(28)25-18-7-9-26(10-8-18)13-21(27)24-12-15-1-6-19-20(11-15)30-14-29-19/h1-6,11,18H,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)=82.5264 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: 0.0312736  Sterimol/B1: 2.31861  Sterimol/B2: 3.58744  Sterimol/B3: 3.93045
  Sterimol/B4: 5.95826  Sterimol/L: 23.8046 
 
 Surface and Volume Properties
  Accessible surface: 706.376  Positive charged surface: 467.965  Negative charged surface: 238.411  Volume: 380.5
  Hydrophobic surface: 570.317  Hydrophilic surface: 136.059
 
 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


MMs00403363
ASINEX-ZINC04910146