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ASINEX-ZINC01330694

 MMsINC code: MMs00237380
Type: Neutral
Formula: C22H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H26FN5/c1-4-22(2,3)28-21(24-25-26-28)20(17-9-11-19(23)12-10-17)27-14-13-16-7-5-6-8-18(16)15-27/h5-12,20H,4,13-15H2,1-3H3/p+1/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=66.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.491 g/mol  logS: -4.1064  SlogP: 3.36127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122099  Sterimol/B1: 2.94429  Sterimol/B2: 3.07013  Sterimol/B3: 5.35636
  Sterimol/B4: 10.0623  Sterimol/L: 16.0879 
 
 Surface and Volume Properties
  Accessible surface: 627.602  Positive charged surface: 362.85  Negative charged surface: 232.501  Volume: 385
  Hydrophobic surface: 553.538  Hydrophilic surface: 74.064
 
 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


MMs00237381
ASINEX-ZINC01330694