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PUBCHEM-ZINC04977599

 MMsINC code: MMs03187206
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1c(cccc1C)C)C(=O)N1CCOCC1
InChI:   InChI=1/C21H28N4O3S/c1-14(2)25(21(27)23-19-15(3)6-5-7-16(19)4)12-18-22-17(13-29-18)20(26)24-8-10-28-11-9-24/h5-7,13-14H,8-12H2,1-4H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -3.25145  SlogP: 3.94124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110772  Sterimol/B1: 2.4384  Sterimol/B2: 2.63229  Sterimol/B3: 6.63964
  Sterimol/B4: 6.66192  Sterimol/L: 18.84 
 
 Surface and Volume Properties
  Accessible surface: 661.987  Positive charged surface: 436.984  Negative charged surface: 225.003  Volume: 397.875
  Hydrophobic surface: 567.718  Hydrophilic surface: 94.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules: no related molecules available.