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IBS-ZINC01269755

 MMsINC code: MMs01765282
Type: Neutral
Formula: C24H27N2OS+
SMILES:   S(C)c1nc([n+](c2CC(OCc12)(C)C)CCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H27N2OS/c1-24(2)16-21-20(17-27-24)23(28-3)25-22(19-12-8-5-9-13-19)26(21)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -7.11246  SlogP: 5.38474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082414  Sterimol/B1: 2.2461  Sterimol/B2: 3.77427  Sterimol/B3: 4.66314
  Sterimol/B4: 9.22812  Sterimol/L: 14.444 
 
 Surface and Volume Properties
  Accessible surface: 637.621  Positive charged surface: 371.719  Negative charged surface: 262.732  Volume: 389.125
  Hydrophobic surface: 527.32  Hydrophilic surface: 110.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.