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ASINEX-ZINC04847758

 MMsINC code: MMs00377892
Type: Neutral
Formula: C23H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCc2c(C1)cccc2)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H26FN5/c24-20-12-10-18(11-13-20)22(28-15-14-17-6-4-5-7-19(17)16-28)23-25-26-27-29(23)21-8-2-1-3-9-21/h4-7,10-13,21-22H,1-3,8-9,14-16H2/p+1/t22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.502 g/mol  logS: -4.39414  SlogP: 3.50537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137274  Sterimol/B1: 3.63437  Sterimol/B2: 4.25046  Sterimol/B3: 4.51622
  Sterimol/B4: 7.30488  Sterimol/L: 17.4263 
 
 Surface and Volume Properties
  Accessible surface: 642.604  Positive charged surface: 397.167  Negative charged surface: 211.573  Volume: 391
  Hydrophobic surface: 604.801  Hydrophilic surface: 37.803
 
 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


MMs00377893
ASINEX-ZINC04847758