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ENAMINE-ZINC05326171

 MMsINC code: MMs01607602
Type: Neutral
Formula: C23H28N4O2S
SMILES:   S(CC(=O)N(CC)CC)c1nnc(n1CCc1ccccc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H28N4O2S/c1-4-26(5-2)21(28)17-30-23-25-24-22(19-11-13-20(29-3)14-12-19)27(23)16-15-18-9-7-6-8-10-18/h6-14H,4-5,15-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.78694  SlogP: 4.42327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021628  Sterimol/B1: 2.09082  Sterimol/B2: 3.97079  Sterimol/B3: 4.29153
  Sterimol/B4: 9.78412  Sterimol/L: 19.8224 
 
 Surface and Volume Properties
  Accessible surface: 731.888  Positive charged surface: 462.808  Negative charged surface: 269.08  Volume: 422
  Hydrophobic surface: 585.879  Hydrophilic surface: 146.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.