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ASINEX-ZINC04190580

 MMsINC code: MMs00316755
Type: Neutral
Formula: C18H25FN5+
SMILES:   Fc1ccc(cc1)C([NH+]1CCCC1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H24FN5/c19-15-10-8-14(9-11-15)17(23-12-4-5-13-23)18-20-21-22-24(18)16-6-2-1-3-7-16/h8-11,16-17H,1-7,12-13H2/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -2.99475  SlogP: 2.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17908  Sterimol/B1: 3.80981  Sterimol/B2: 4.75436  Sterimol/B3: 4.94418
  Sterimol/B4: 6.6684  Sterimol/L: 13.8884 
 
 Surface and Volume Properties
  Accessible surface: 561.278  Positive charged surface: 378.985  Negative charged surface: 148.365  Volume: 328.5
  Hydrophobic surface: 518.478  Hydrophilic surface: 42.8
 
 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


MMs00316756
ASINEX-ZINC04190580