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PUBCHEM-ZINC05809473

 MMsINC code: MMs03394282
Type: Neutral
Formula: C25H23N2S+
SMILES:   S\1c2c(N(CC)/C/1=C\c1[n+](c3c(cc1)cccc3)CC)c1c(cc2)cccc1
InChI:   InChI=1/C25H23N2S/c1-3-26-20(15-13-19-10-6-8-12-22(19)26)17-24-27(4-2)25-21-11-7-5-9-18(21)14-16-23(25)28-24/h5-17H,3-4H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.539 g/mol  logS: -7.42543  SlogP: 6.4974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121057  Sterimol/B1: 2.33814  Sterimol/B2: 2.73549  Sterimol/B3: 5.33701
  Sterimol/B4: 7.92234  Sterimol/L: 15.3836 
 
 Surface and Volume Properties
  Accessible surface: 600.977  Positive charged surface: 330.875  Negative charged surface: 257.995  Volume: 378
  Hydrophobic surface: 507.557  Hydrophilic surface: 93.42
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.