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PUBCHEM-ZINC03725529

 MMsINC code: MMs03057863
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cccc1C([NH+]1CCNCC1)c1ccc(OCC)cc1
InChI:   InChI=1/C17H22N2OS/c1-2-20-15-7-5-14(6-8-15)17(16-4-3-13-21-16)19-11-9-18-10-12-19/h3-8,13,17-18H,2,9-12H2,1H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.09988  SlogP: 1.8198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110649  Sterimol/B1: 3.59362  Sterimol/B2: 4.37083  Sterimol/B3: 5.04858
  Sterimol/B4: 7.14301  Sterimol/L: 15.6291 
 
 Surface and Volume Properties
  Accessible surface: 566.662  Positive charged surface: 403.702  Negative charged surface: 162.96  Volume: 310.375
  Hydrophobic surface: 496.529  Hydrophilic surface: 70.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03057862
PUBCHEM-ZINC03725529