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ASINEX-ZINC04968238

 MMsINC code: MMs00417122
Type: Neutral
Formula: C19H29F3N6+2
SMILES:   FC(F)(F)c1ccc(cc1)C([NH+]1CC[NH+](CC1)C)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C19H27F3N6/c1-5-18(2,3)28-17(23-24-25-28)16(27-12-10-26(4)11-13-27)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,5,10-13H2,1-4H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.477 g/mol  logS: -2.93854  SlogP: 1.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139398  Sterimol/B1: 3.00446  Sterimol/B2: 3.17073  Sterimol/B3: 5.27194
  Sterimol/B4: 9.78271  Sterimol/L: 15.7028 
 
 Surface and Volume Properties
  Accessible surface: 636.539  Positive charged surface: 396.225  Negative charged surface: 206.583  Volume: 377.625
  Hydrophobic surface: 409.96  Hydrophilic surface: 226.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00417124
ASINEX-ZINC04968238


MMs00417123
ASINEX-ZINC04968238