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PUBCHEM-ZINC06636131

 MMsINC code: MMs03832390
Type: Neutral
Formula: C23H28N2O4
SMILES:   OCC(NC(=O)c1cc(ccc1)C(=O)c1ccccc1)C(=O)N(CCC)CCC
InChI:   InChI=1/C23H28N2O4/c1-3-13-25(14-4-2)23(29)20(16-26)24-22(28)19-12-8-11-18(15-19)21(27)17-9-6-5-7-10-17/h5-12,15,20,26H,3-4,13-14,16H2,1-2H3,(H,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.487 g/mol  logS: -4.52582  SlogP: 2.6569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056014  Sterimol/B1: 2.29272  Sterimol/B2: 4.83723  Sterimol/B3: 5.73897
  Sterimol/B4: 7.36234  Sterimol/L: 19.3211 
 
 Surface and Volume Properties
  Accessible surface: 709.644  Positive charged surface: 443.003  Negative charged surface: 266.641  Volume: 399.25
  Hydrophobic surface: 532.923  Hydrophilic surface: 176.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.