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CHEMBRIDGE-ZINC04750841

 MMsINC code: MMs00784058
Type: Neutral
Formula: C23H23N2S+
SMILES:   s1c2c([n+](CC)c1\C=C\c1cc(n(c1C)-c1ccccc1)C)cccc2
InChI:   InChI=1/C23H23N2S/c1-4-24-21-12-8-9-13-22(21)26-23(24)15-14-19-16-17(2)25(18(19)3)20-10-6-5-7-11-20/h5-16H,4H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.517 g/mol  logS: -5.13379  SlogP: 6.05304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269386  Sterimol/B1: 2.55481  Sterimol/B2: 2.55799  Sterimol/B3: 4.07266
  Sterimol/B4: 7.57276  Sterimol/L: 19.683 
 
 Surface and Volume Properties
  Accessible surface: 642.855  Positive charged surface: 362.693  Negative charged surface: 280.162  Volume: 371.75
  Hydrophobic surface: 594.73  Hydrophilic surface: 48.125
 
 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.