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PUBCHEM-ZINC03634312

 MMsINC code: MMs03028841
Type: Neutral
Formula: C18H20F3N
SMILES:   FC(F)(F)c1cc(ccc1)CN(C(Cc1ccccc1)C)C
InChI:   InChI=1/C18H20F3N/c1-14(11-15-7-4-3-5-8-15)22(2)13-16-9-6-10-17(12-16)18(19,20)21/h3-10,12,14H,11,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.359 g/mol  logS: -4.46946  SlogP: 5.34627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481047  Sterimol/B1: 2.53313  Sterimol/B2: 2.89058  Sterimol/B3: 3.92095
  Sterimol/B4: 5.55384  Sterimol/L: 17.0318 
 
 Surface and Volume Properties
  Accessible surface: 541.454  Positive charged surface: 282.188  Negative charged surface: 259.266  Volume: 297.625
  Hydrophobic surface: 416.937  Hydrophilic surface: 124.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03028842
PUBCHEM-ZINC03634312