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MAYBRIDGE-ZINC04302726

 MMsINC code: MMs02164723
Type: Neutral
Formula: C20H21F4N5+2
SMILES:   Fc1ccc(cc1)-c1n[nH]cc1C[NH+]1CCN(CC1)c1[nH+]ccc(c1)C(F)(F)F
InChI:   InChI=1/C20H19F4N5/c21-17-3-1-14(2-4-17)19-15(12-26-27-19)13-28-7-9-29(10-8-28)18-11-16(5-6-25-18)20(22,23)24/h1-6,11-12H,7-10,13H2,(H,26,27)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.415 g/mol  logS: -4.31401  SlogP: 2.5317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117716  Sterimol/B1: 3.51314  Sterimol/B2: 4.76044  Sterimol/B3: 4.91812
  Sterimol/B4: 6.86224  Sterimol/L: 15.7264 
 
 Surface and Volume Properties
  Accessible surface: 630.515  Positive charged surface: 379.493  Negative charged surface: 251.022  Volume: 360.375
  Hydrophobic surface: 380.562  Hydrophilic surface: 249.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs02164725
MAYBRIDGE-ZINC04302726


MMs02164724
MAYBRIDGE-ZINC04302726