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PUBCHEM-ZINC03730537

 MMsINC code: MMs03060815
Type: Ionized
Formula: C18H25N2S+
SMILES:   s1c(ccc1CC)C([NH+]1CCNCC1)c1ccc(cc1)C
InChI:   InChI=1/C18H24N2S/c1-3-16-8-9-17(21-16)18(20-12-10-19-11-13-20)15-6-4-14(2)5-7-15/h4-9,18-19H,3,10-13H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.478 g/mol  logS: -3.71137  SlogP: 2.29189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187574  Sterimol/B1: 2.65647  Sterimol/B2: 4.36332  Sterimol/B3: 5.38031
  Sterimol/B4: 8.5348  Sterimol/L: 13.5428 
 
 Surface and Volume Properties
  Accessible surface: 573.903  Positive charged surface: 423.149  Negative charged surface: 150.754  Volume: 322
  Hydrophobic surface: 511.056  Hydrophilic surface: 62.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03060814
PUBCHEM-ZINC03730537