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PUBCHEM-ZINC03687073

 MMsINC code: MMs03041820
Type: Neutral
Formula: C21H23F3N2
SMILES:   FC(F)(F)c1ccc(cc1)-c1[nH]c2c(cc(cc2)CC)c1CCCCN
InChI:   InChI=1/C21H23F3N2/c1-2-14-6-11-19-18(13-14)17(5-3-4-12-25)20(26-19)15-7-9-16(10-8-15)21(22,23)24/h6-11,13,26H,2-5,12,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.423 g/mol  logS: -6.24558  SlogP: 6.00894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740883  Sterimol/B1: 2.79235  Sterimol/B2: 4.12506  Sterimol/B3: 5.82742
  Sterimol/B4: 7.00475  Sterimol/L: 16.52 
 
 Surface and Volume Properties
  Accessible surface: 638.876  Positive charged surface: 368.859  Negative charged surface: 264.329  Volume: 344.625
  Hydrophobic surface: 423.032  Hydrophilic surface: 215.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03041821
PUBCHEM-ZINC03687073