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CHEMBLOCK-ZINC02192812

 MMsINC code: MMs00530429
Type: Ionized
Formula: C21H24F3N2O3+
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CC[NH2+]Cc2cccc(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.428 g/mol  logS: -4.73862  SlogP: 4.47159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722888  Sterimol/B1: 2.36635  Sterimol/B2: 4.70444  Sterimol/B3: 6.33344
  Sterimol/B4: 6.89117  Sterimol/L: 19.1344 
 
 Surface and Volume Properties
  Accessible surface: 693.464  Positive charged surface: 413.933  Negative charged surface: 274.249  Volume: 371.875
  Hydrophobic surface: 475.986  Hydrophilic surface: 217.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00530428
CHEMBLOCK-ZINC02192812