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ASINEX-ZINC04713694

 MMsINC code: MMs00363197
Type: Neutral
Formula: C25H23N2S+
SMILES:   S\1c2c3c(ccc2N(CC)/C/1=C/c1[n+](c2c(cc1)cccc2)CC)cccc3
InChI:   InChI=1/C25H23N2S/c1-3-26-20(15-13-19-10-6-8-12-22(19)26)17-24-27(4-2)23-16-14-18-9-5-7-11-21(18)25(23)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)=123.493 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: 0.107482  Sterimol/B1: 2.34797  Sterimol/B2: 5.36238  Sterimol/B3: 6.84188
  Sterimol/B4: 6.86709  Sterimol/L: 17.1485 
 
 Surface and Volume Properties
  Accessible surface: 637.381  Positive charged surface: 373.562  Negative charged surface: 248.675  Volume: 387.5
  Hydrophobic surface: 550.273  Hydrophilic surface: 87.108
 
 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.