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ASINEX-ZINC04910123

 MMsINC code: MMs00403349
Type: Neutral
Formula: C22H26FN3O3
SMILES:   Fc1ccccc1CNC(=O)CN1CCC(NC(=O)c2cc(OC)ccc2)CC1
InChI:   InChI=1/C22H26FN3O3/c1-29-19-7-4-6-16(13-19)22(28)25-18-9-11-26(12-10-18)15-21(27)24-14-17-5-2-3-8-20(17)23/h2-8,13,18H,9-12,14-15H2,1H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.466 g/mol  logS: -4.26711  SlogP: 2.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026361  Sterimol/B1: 2.49219  Sterimol/B2: 3.58227  Sterimol/B3: 3.67752
  Sterimol/B4: 6.26054  Sterimol/L: 24.0774 
 
 Surface and Volume Properties
  Accessible surface: 713.979  Positive charged surface: 481.216  Negative charged surface: 232.763  Volume: 383.75
  Hydrophobic surface: 621.324  Hydrophilic surface: 92.655
 
 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


MMs00403350
ASINEX-ZINC04910123