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ASINEX-ZINC04861828

 MMsINC code: MMs00388507
Type: Neutral
Formula: C17H25N4S+
SMILES:   S=C(NCCC)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
InChI:   InChI=1/C17H24N4S/c1-3-8-18-17(22)21-9-4-5-13(11-21)16-19-14-7-6-12(2)10-15(14)20-16/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)(H,19,20)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.481 g/mol  logS: -4.43826  SlogP: 2.75432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293988  Sterimol/B1: 2.99407  Sterimol/B2: 3.20997  Sterimol/B3: 3.44832
  Sterimol/B4: 6.39705  Sterimol/L: 19.9029 
 
 Surface and Volume Properties
  Accessible surface: 605.422  Positive charged surface: 434.577  Negative charged surface: 170.845  Volume: 326.875
  Hydrophobic surface: 462.901  Hydrophilic surface: 142.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00388508
ASINEX-ZINC04861828