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CHEMBRIDGE-ZINC04058460

 MMsINC code: MMs00761012
Type: Neutral
Formula: C20H23F3N2O2
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cccc(OCC)c2O)ccc1
InChI:   InChI=1/C20H23F3N2O2/c1-2-27-18-8-3-5-15(19(18)26)14-24-9-11-25(12-10-24)17-7-4-6-16(13-17)20(21,22)23/h3-8,13,26H,2,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.021 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: 0.127626  Sterimol/B1: 2.20973  Sterimol/B2: 3.34009  Sterimol/B3: 5.40402
  Sterimol/B4: 7.49273  Sterimol/L: 17.7628 
 
 Surface and Volume Properties
  Accessible surface: 642.309  Positive charged surface: 397.629  Negative charged surface: 244.68  Volume: 345.375
  Hydrophobic surface: 455.163  Hydrophilic surface: 187.146
 
 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


MMs00761013
CHEMBRIDGE-ZINC04058460