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IFLAB-ZINC04315386

 MMsINC code: MMs02039556
Type: Ionized
Formula: C20H21F3N3+
SMILES:   FC(F)(F)c1ccc(cc1)C[NH+]1CC(CCC1)c1[nH]c2c(n1)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+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.403 g/mol  logS: -4.79632  SlogP: 4.1221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654711  Sterimol/B1: 3.32009  Sterimol/B2: 3.34086  Sterimol/B3: 4.42263
  Sterimol/B4: 5.1634  Sterimol/L: 19.5986 
 
 Surface and Volume Properties
  Accessible surface: 613.894  Positive charged surface: 351.03  Negative charged surface: 262.864  Volume: 331.375
  Hydrophobic surface: 460.327  Hydrophilic surface: 153.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs02039554
IFLAB-ZINC04315386