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ASINEX-ZINC01330696

 MMsINC code: MMs00237382
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-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8274 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: 0.155367  Sterimol/B1: 3.23784  Sterimol/B2: 4.22157  Sterimol/B3: 4.66744
  Sterimol/B4: 8.4993  Sterimol/L: 17.069 
 
 Surface and Volume Properties
  Accessible surface: 630.914  Positive charged surface: 369.228  Negative charged surface: 228.4  Volume: 382.75
  Hydrophobic surface: 553.211  Hydrophilic surface: 77.703
 
 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


MMs00237383
ASINEX-ZINC01330696