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ACDBLOCKS-ZINC03729423

 MMsINC code: MMs00001417
Type: Ionized
Formula: C18H20F3N2+
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CCNCC1)c1ccccc1
InChI:   InChI=1/C18H19F3N2/c19-18(20,21)16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)23-12-10-22-11-13-23/h1-9,17,22H,10-13H2/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.366 g/mol  logS: -3.97217  SlogP: 2.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195717  Sterimol/B1: 2.45878  Sterimol/B2: 3.54198  Sterimol/B3: 4.29795
  Sterimol/B4: 10.0156  Sterimol/L: 13.4937 
 
 Surface and Volume Properties
  Accessible surface: 541.258  Positive charged surface: 318.299  Negative charged surface: 222.959  Volume: 303.625
  Hydrophobic surface: 401.093  Hydrophilic surface: 140.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00001415
ACDBLOCKS-ZINC03729423