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IFLAB-ZINC04315386

 MMsINC code: MMs02039554
Type: Neutral
Formula: C20H22F3N3+2
SMILES:   FC(F)(F)c1ccc(cc1)C[NH+]1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H20F3N3/c21-20(22,23)16-9-7-14(8-10-16)12-26-11-3-4-15(13-26)19-24-17-5-1-2-6-18(17)25-19/h1-2,5-10,15H,3-4,11-13H2,(H,24,25)/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.411 g/mol  logS: -4.77193  SlogP: 3.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612135  Sterimol/B1: 2.52792  Sterimol/B2: 3.90893  Sterimol/B3: 4.59333
  Sterimol/B4: 4.93635  Sterimol/L: 19.1858 
 
 Surface and Volume Properties
  Accessible surface: 614.18  Positive charged surface: 369.335  Negative charged surface: 244.845  Volume: 337.75
  Hydrophobic surface: 439.05  Hydrophilic surface: 175.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules


MMs02039556
IFLAB-ZINC04315386


MMs02039555
IFLAB-ZINC04315386