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PUBCHEM-ZINC06147006

 MMsINC code: MMs03563507
Type: Neutral
Formula: C26H28N5O2S+
SMILES:   S(CC(=O)Nc1ccc(N(CC)CC)cc1)c1nc2c(cccc2)c(c1)C(=O)c1[n+](cc[
nH]1)C
InChI:   InChI=1/C26H27N5O2S/c1-4-31(5-2)19-12-10-18(11-13-19)28-23(32)17-34-24-16-21(20-8-6-7-9-22(20)29-24)25(33)26-27-14-15-30(26)3/h6-16H,4-5,17H2,1-3H3,(H,28,32)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.609 g/mol  logS: -6.26281  SlogP: 4.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023183  Sterimol/B1: 3.98396  Sterimol/B2: 4.62233  Sterimol/B3: 5.33569
  Sterimol/B4: 6.56409  Sterimol/L: 22.6097 
 
 Surface and Volume Properties
  Accessible surface: 799.533  Positive charged surface: 557.485  Negative charged surface: 239.339  Volume: 457.625
  Hydrophobic surface: 534.63  Hydrophilic surface: 264.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.