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CHEMBRIDGE-ZINC02912422

 MMsINC code: MMs00740829
Type: Neutral
Formula: C23H25N2S+
SMILES:   s1c2c([n+](CC)c1\C=C\C=C\1/N(c3c(cccc3)C/1(C)C)C)cccc2
InChI:   InChI=1/C23H25N2S/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4/h6-16H,5H2,1-4H3/q+1

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Potential Energy
Epot(MMFF94)=133.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.533 g/mol  logS: -5.45855  SlogP: 5.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300316  Sterimol/B1: 2.47454  Sterimol/B2: 2.55669  Sterimol/B3: 4.75133
  Sterimol/B4: 7.80171  Sterimol/L: 18.8039 
 
 Surface and Volume Properties
  Accessible surface: 629.385  Positive charged surface: 389.364  Negative charged surface: 240.021  Volume: 372.25
  Hydrophobic surface: 553.476  Hydrophilic surface: 75.909
 
 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.