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CHEMBLOCK-ZINC04594047

 MMsINC code: MMs00560339
Type: Neutral
Formula: C20H21F3N2O
SMILES:   FC(F)(F)c1cc(ccc1)CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C20H21F3N2O/c1-13-17(18-11-16(26-2)6-7-19(18)25-13)8-9-24-12-14-4-3-5-15(10-14)20(21,22)23/h3-7,10-11,24-25H,8-9,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.395 g/mol  logS: -4.66497  SlogP: 5.41389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279874  Sterimol/B1: 2.17956  Sterimol/B2: 2.69605  Sterimol/B3: 3.52293
  Sterimol/B4: 10.1719  Sterimol/L: 16.8347 
 
 Surface and Volume Properties
  Accessible surface: 636.724  Positive charged surface: 372.284  Negative charged surface: 259.446  Volume: 337.375
  Hydrophobic surface: 472.798  Hydrophilic surface: 163.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00560340
CHEMBLOCK-ZINC04594047