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PUBCHEM-ZINC03741186

 MMsINC code: MMs03066774
Type: Neutral
Formula: C21H23F3N2O3
SMILES:   FC(F)(F)Oc1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCCN)cc1
InChI:   InChI=1/C21H23F3N2O3/c1-27-18-9-6-13(11-19(18)28-2)20-15(5-3-4-10-25)16-12-14(29-21(22,23)24)7-8-17(16)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.42 g/mol  logS: -5.48998  SlogP: 5.45197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129141  Sterimol/B1: 2.4257  Sterimol/B2: 4.82461  Sterimol/B3: 6.36968
  Sterimol/B4: 8.20714  Sterimol/L: 18.3715 
 
 Surface and Volume Properties
  Accessible surface: 680.424  Positive charged surface: 444.052  Negative charged surface: 231.802  Volume: 369.625
  Hydrophobic surface: 456.825  Hydrophilic surface: 223.599
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066775
PUBCHEM-ZINC03741186