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ASINEX-ZINC04476627

 MMsINC code: MMs00340099
Type: Neutral
Formula: C19H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C19H26FN5/c20-16-11-9-15(10-12-16)18(24-13-5-2-6-14-24)19-21-22-23-25(19)17-7-3-1-4-8-17/h9-12,17-18H,1-8,13-14H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -3.19652  SlogP: 2.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143402  Sterimol/B1: 2.48056  Sterimol/B2: 4.93284  Sterimol/B3: 5.9882
  Sterimol/B4: 6.67813  Sterimol/L: 14.8256 
 
 Surface and Volume Properties
  Accessible surface: 579.924  Positive charged surface: 397.89  Negative charged surface: 148.812  Volume: 344.5
  Hydrophobic surface: 542.793  Hydrophilic surface: 37.131
 
 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


MMs00340100
ASINEX-ZINC04476627