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ASINEX-ZINC04477297

 MMsINC code: MMs00340156
Type: Neutral
Formula: C15H21FN5+
SMILES:   Fc1ccc(cc1)Cn1nnnc1C[NH+]1CCC(CC1)C
InChI:   InChI=1/C15H20FN5/c1-12-6-8-20(9-7-12)11-15-17-18-19-21(15)10-13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.366 g/mol  logS: -2.2406  SlogP: 1.2081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267964  Sterimol/B1: 3.45466  Sterimol/B2: 4.41944  Sterimol/B3: 5.17466
  Sterimol/B4: 5.21096  Sterimol/L: 12.2796 
 
 Surface and Volume Properties
  Accessible surface: 480.507  Positive charged surface: 308.746  Negative charged surface: 138.104  Volume: 286.75
  Hydrophobic surface: 396.056  Hydrophilic surface: 84.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00340157
ASINEX-ZINC04477297