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ASINEX-ZINC01326626

 MMsINC code: MMs00235493
Type: Neutral
Formula: C17H25N4S+
SMILES:   S=C(NCC)N1CCC(CC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C17H24N4S/c1-4-18-17(22)21-7-5-13(6-8-21)16-19-14-9-11(2)12(3)10-15(14)20-16/h9-10,13H,4-8H2,1-3H3,(H,18,22)(H,19,20)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.6907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.481 g/mol  logS: -4.71041  SlogP: 2.67264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585731  Sterimol/B1: 2.18272  Sterimol/B2: 2.64851  Sterimol/B3: 5.46834
  Sterimol/B4: 7.00644  Sterimol/L: 17.4657 
 
 Surface and Volume Properties
  Accessible surface: 609.372  Positive charged surface: 428.139  Negative charged surface: 181.233  Volume: 323.125
  Hydrophobic surface: 458.848  Hydrophilic surface: 150.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00235494
ASINEX-ZINC01326626