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PUBCHEM-ZINC00245376

 MMsINC code: MMs02645053
Type: Ionized
Formula: C18H25N4OS+
SMILES:   S=C(Nc1ccc(OCC)cc1)NCC([NH+](C)C)c1cccnc1
InChI:   InChI=1/C18H24N4OS/c1-4-23-16-9-7-15(8-10-16)21-18(24)20-13-17(22(2)3)14-6-5-11-19-12-14/h5-12,17H,4,13H2,1-3H3,(H2,20,21,24)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.491 g/mol  logS: -3.40568  SlogP: 1.748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533418  Sterimol/B1: 3.55853  Sterimol/B2: 3.84541  Sterimol/B3: 4.22862
  Sterimol/B4: 4.28664  Sterimol/L: 21.3243 
 
 Surface and Volume Properties
  Accessible surface: 641.681  Positive charged surface: 467.655  Negative charged surface: 174.026  Volume: 355.375
  Hydrophobic surface: 486.498  Hydrophilic surface: 155.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02645052
PUBCHEM-ZINC00245376