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ACDBLOCKS-ZINC02534005

 MMsINC code: MMs00000600
Type: Tautomer
Formula: C18H21F3N2+2
SMILES:   FC(F)(F)c1ccccc1C([NH+]1CC[NH2+]CC1)c1ccccc1
InChI:   InChI=1/C18H19F3N2/c19-18(20,21)16-9-5-4-8-15(16)17(14-6-2-1-3-7-14)23-12-10-22-11-13-23/h1-9,17,22H,10-13H2/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.374 g/mol  logS: -3.94778  SlogP: 1.6637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342092  Sterimol/B1: 2.47643  Sterimol/B2: 4.47176  Sterimol/B3: 4.52214
  Sterimol/B4: 9.2793  Sterimol/L: 11.4036 
 
 Surface and Volume Properties
  Accessible surface: 523.592  Positive charged surface: 327.837  Negative charged surface: 195.755  Volume: 306.25
  Hydrophobic surface: 388.779  Hydrophilic surface: 134.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00000599
ACDBLOCKS-ZINC02534005