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PUBCHEM-ZINC05533694

 MMsINC code: MMs03300680
Type: Neutral
Formula: C23H27N5OS
SMILES:   S=C(Nc1ccccc1C)N=Nc1c2c(n(CN3CCCCC3C)c1O)cccc2
InChI:   InChI=1/C23H27N5OS/c1-16-9-3-5-12-19(16)24-23(30)26-25-21-18-11-4-6-13-20(18)28(22(21)29)15-27-14-8-7-10-17(27)2/h3-6,9,11-13,17,29H,7-8,10,14-15H2,1-2H3,(H,24,30)/b26-25+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.569 g/mol  logS: -5.71961  SlogP: 6.23432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581165  Sterimol/B1: 2.4708  Sterimol/B2: 3.35514  Sterimol/B3: 4.88304
  Sterimol/B4: 9.88354  Sterimol/L: 18.9173 
 
 Surface and Volume Properties
  Accessible surface: 716.554  Positive charged surface: 439.439  Negative charged surface: 270.823  Volume: 408.875
  Hydrophobic surface: 587.636  Hydrophilic surface: 128.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.