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CHEMBRIDGE-ZINC01227057

 MMsINC code: MMs00690916
Type: Neutral
Formula: C19H21F3N2O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cc(OC)c(O)cc2)ccc1
InChI:   InChI=1/C19H21F3N2O2/c1-26-18-11-14(5-6-17(18)25)13-23-7-9-24(10-8-23)16-4-2-3-15(12-16)19(20,21)22/h2-6,11-12,25H,7-10,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.383 g/mol  logS: -3.8719  SlogP: 4.3197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102245  Sterimol/B1: 2.26163  Sterimol/B2: 2.34704  Sterimol/B3: 6.10304
  Sterimol/B4: 6.59034  Sterimol/L: 16.6369 
 
 Surface and Volume Properties
  Accessible surface: 608.451  Positive charged surface: 378.379  Negative charged surface: 230.071  Volume: 328.25
  Hydrophobic surface: 429.37  Hydrophilic surface: 179.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00690917
CHEMBRIDGE-ZINC01227057