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PUBCHEM-ZINC05140209

 MMsINC code: MMs03211999
Type: Neutral
Formula: C26H25N2S+
SMILES:   S\1c2c(N(CC)/C/1=C\c1[n+](c3c(cc(cc3)C)cc1)CC)c1c(cc2)cccc1
InChI:   InChI=1/C26H25N2S/c1-4-27-21(13-11-20-16-18(3)10-14-23(20)27)17-25-28(5-2)26-22-9-7-6-8-19(22)12-15-24(26)29-25/h6-17H,4-5H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.566 g/mol  logS: -7.89935  SlogP: 6.80582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104216  Sterimol/B1: 2.11292  Sterimol/B2: 2.64704  Sterimol/B3: 5.41717
  Sterimol/B4: 8.71314  Sterimol/L: 16.8466 
 
 Surface and Volume Properties
  Accessible surface: 631.718  Positive charged surface: 357.944  Negative charged surface: 261.077  Volume: 393.5
  Hydrophobic surface: 540.869  Hydrophilic surface: 90.849
 
 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.