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ENAMINE-ZINC02646994

 MMsINC code: MMs01272834
Type: Neutral
Formula: C21H23F3N2O
SMILES:   FC(F)(F)c1cc(N2CCN(CC2)Cc2cc3CCCc3cc2O)ccc1
InChI:   InChI=1/C21H23F3N2O/c22-21(23,24)18-5-2-6-19(13-18)26-9-7-25(8-10-26)14-17-11-15-3-1-4-16(15)12-20(17)27/h2,5-6,11-13,27H,1,3-4,7-10,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.422 g/mol  logS: -5.18254  SlogP: 4.79974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771443  Sterimol/B1: 2.71625  Sterimol/B2: 4.16503  Sterimol/B3: 4.93409
  Sterimol/B4: 5.9853  Sterimol/L: 17.0028 
 
 Surface and Volume Properties
  Accessible surface: 620.845  Positive charged surface: 385.358  Negative charged surface: 235.487  Volume: 346.25
  Hydrophobic surface: 460.011  Hydrophilic surface: 160.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01272835
ENAMINE-ZINC02646994