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ASINEX-ZINC04968245

 MMsINC code: MMs00417131
Type: Neutral
Formula: C21H23F3N5+
SMILES:   FC(F)(F)c1cc(ccc1)C([NH+]1CCCC1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H22F3N5/c22-21(23,24)18-10-6-9-17(15-18)19(28-12-4-5-13-28)20-25-26-27-29(20)14-11-16-7-2-1-3-8-16/h1-3,6-10,15,19H,4-5,11-14H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.444 g/mol  logS: -4.11455  SlogP: 3.37607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270552  Sterimol/B1: 3.17491  Sterimol/B2: 6.1691  Sterimol/B3: 6.40184
  Sterimol/B4: 6.76912  Sterimol/L: 13.9826 
 
 Surface and Volume Properties
  Accessible surface: 652.381  Positive charged surface: 334.66  Negative charged surface: 283.978  Volume: 370.75
  Hydrophobic surface: 501.758  Hydrophilic surface: 150.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00417132
ASINEX-ZINC04968245