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ASINEX-ZINC04190583

 MMsINC code: MMs00316757
Type: Neutral
Formula: C18H27FN5+
SMILES:   Fc1ccc(cc1)C([NH+](CC)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H26FN5/c1-3-23(4-2)17(14-10-12-15(19)13-11-14)18-20-21-22-24(18)16-8-6-5-7-9-16/h10-13,16-17H,3-9H2,1-2H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.447 g/mol  logS: -3.09679  SlogP: 2.5225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149108  Sterimol/B1: 3.15483  Sterimol/B2: 5.06005  Sterimol/B3: 5.97872
  Sterimol/B4: 6.17956  Sterimol/L: 13.7331 
 
 Surface and Volume Properties
  Accessible surface: 572.553  Positive charged surface: 378.85  Negative charged surface: 160.176  Volume: 338.625
  Hydrophobic surface: 496.306  Hydrophilic surface: 76.247
 
 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


MMs00316758
ASINEX-ZINC04190583