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CHEMBLOCK-ZINC02192812

 MMsINC code: MMs00530428
Type: Neutral
Formula: C21H23F3N2O3
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CCNCc2cccc(OCC)c2O)cc1
InChI:   InChI=1/C21H23F3N2O3/c1-3-28-19-6-4-5-14(20(19)27)12-25-10-9-16-13(2)26-18-8-7-15(11-17(16)18)29-21(22,23)24/h4-8,11,25-27H,3,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.42 g/mol  logS: -4.76301  SlogP: 5.49779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238801  Sterimol/B1: 2.28128  Sterimol/B2: 4.13468  Sterimol/B3: 4.90736
  Sterimol/B4: 6.91785  Sterimol/L: 20.2906 
 
 Surface and Volume Properties
  Accessible surface: 686.411  Positive charged surface: 398.335  Negative charged surface: 282.941  Volume: 369.75
  Hydrophobic surface: 461.817  Hydrophilic surface: 224.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00530429
CHEMBLOCK-ZINC02192812