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CHEMBRIDGE-ZINC02870855

 MMsINC code: MMs00730196
Type: Neutral
Formula: C19H22NS+
SMILES:   s1c2c([n+](CCCC)c1CCc1ccccc1)cccc2
InChI:   InChI=1/C19H22NS/c1-2-3-15-20-17-11-7-8-12-18(17)21-19(20)14-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3/q+1

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Potential Energy
Epot(MMFF94)=54.9519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.458 g/mol  logS: -4.68003  SlogP: 5.04044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615365  Sterimol/B1: 2.34232  Sterimol/B2: 2.46855  Sterimol/B3: 3.87154
  Sterimol/B4: 9.75718  Sterimol/L: 15.8729 
 
 Surface and Volume Properties
  Accessible surface: 559.396  Positive charged surface: 335.082  Negative charged surface: 224.314  Volume: 311.625
  Hydrophobic surface: 528.961  Hydrophilic surface: 30.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.