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CHEMBRIDGE-ZINC00752310

 MMsINC code: MMs00642860
Type: Neutral
Formula: C20H23F3N2O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cc(OCC)c(O)cc2)ccc1
InChI:   InChI=1/C20H23F3N2O2/c1-2-27-19-12-15(6-7-18(19)26)14-24-8-10-25(11-9-24)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13,26H,2,8-11,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.41 g/mol  logS: -4.19911  SlogP: 4.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110696  Sterimol/B1: 2.53851  Sterimol/B2: 2.55736  Sterimol/B3: 6.12064
  Sterimol/B4: 7.75439  Sterimol/L: 17.7854 
 
 Surface and Volume Properties
  Accessible surface: 638.132  Positive charged surface: 396.064  Negative charged surface: 242.068  Volume: 347.375
  Hydrophobic surface: 437.429  Hydrophilic surface: 200.703
 
 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


MMs00642861
CHEMBRIDGE-ZINC00752310