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ASINEX-ZINC04375245

 MMsINC code: MMs00328086
Type: Neutral
Formula: C21H24FN8+
SMILES:   Fc1cc2nnn(c2cc1)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1
InChI:   InChI=1/C21H23FN8/c22-17-6-7-20-19(14-17)23-26-30(20)18-9-11-28(12-10-18)15-21-24-25-27-29(21)13-8-16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.477 g/mol  logS: -3.04521  SlogP: 1.84787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650224  Sterimol/B1: 2.49967  Sterimol/B2: 3.68703  Sterimol/B3: 3.79422
  Sterimol/B4: 9.22723  Sterimol/L: 19.409 
 
 Surface and Volume Properties
  Accessible surface: 685.814  Positive charged surface: 378.012  Negative charged surface: 274.576  Volume: 386.5
  Hydrophobic surface: 570.973  Hydrophilic surface: 114.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00328087
ASINEX-ZINC04375245