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PUBCHEM-ZINC00294145

 MMsINC code: MMs02651261
Type: Ionized
Formula: C17H23N2OS+
SMILES:   s1cc(cc1)C[NH+]1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C17H22N2OS/c1-2-20-17-6-4-3-5-16(17)19-10-8-18(9-11-19)13-15-7-12-21-14-15/h3-7,12,14H,2,8-11,13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=89.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.45 g/mol  logS: -3.13387  SlogP: 2.3183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779116  Sterimol/B1: 2.53079  Sterimol/B2: 3.11469  Sterimol/B3: 3.90476
  Sterimol/B4: 8.18894  Sterimol/L: 16.0255 
 
 Surface and Volume Properties
  Accessible surface: 559.706  Positive charged surface: 371.617  Negative charged surface: 188.089  Volume: 312.375
  Hydrophobic surface: 511.533  Hydrophilic surface: 48.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02651260
PUBCHEM-ZINC00294145