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ASINEX-ZINC00627221

 MMsINC code: MMs00142931
Type: Neutral
Formula: C24H26N2O5
SMILES:   OC=1c2c(N(CCC(C)C)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2
InChI:   InChI=1/C24H26N2O5/c1-4-31-24(30)16-9-5-7-11-18(16)25-22(28)20-21(27)17-10-6-8-12-19(17)26(23(20)29)14-13-15(2)3/h5-12,15,27H,4,13-14H2,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.481 g/mol  logS: -6.05766  SlogP: 4.1638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154934  Sterimol/B1: 2.18977  Sterimol/B2: 2.66936  Sterimol/B3: 6.95276
  Sterimol/B4: 9.10997  Sterimol/L: 16.7665 
 
 Surface and Volume Properties
  Accessible surface: 722.09  Positive charged surface: 457.378  Negative charged surface: 264.713  Volume: 404.875
  Hydrophobic surface: 547.942  Hydrophilic surface: 174.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.