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ENAMINE-ZINC06653830

 MMsINC code: MMs01693929
Type: Neutral
Formula: C21H20F3N3O3
SMILES:   FC(F)(F)c1nc2c(n1CC(=O)N(Cc1cc3OCCOc3cc1)CC)cccc2
InChI:   InChI=1/C21H20F3N3O3/c1-2-26(12-14-7-8-17-18(11-14)30-10-9-29-17)19(28)13-27-16-6-4-3-5-15(16)25-20(27)21(22,23)24/h3-8,11H,2,9-10,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.403 g/mol  logS: -4.99825  SlogP: 4.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932691  Sterimol/B1: 2.03992  Sterimol/B2: 2.4233  Sterimol/B3: 4.73497
  Sterimol/B4: 10.44  Sterimol/L: 15.9508 
 
 Surface and Volume Properties
  Accessible surface: 633.322  Positive charged surface: 375.954  Negative charged surface: 257.367  Volume: 364.375
  Hydrophobic surface: 463.424  Hydrophilic surface: 169.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01693930
ENAMINE-ZINC06653830