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PUBCHEM-ZINC05512692

 MMsINC code: MMs03292812
Type: Neutral
Formula: C24H38N2O4
SMILES:   OC(=O)CCC(NC(=O)c1cc(C)c(cc1)C)C(=O)N(CCCCC)CCCCC
InChI:   InChI=1/C24H38N2O4/c1-5-7-9-15-26(16-10-8-6-2)24(30)21(13-14-22(27)28)25-23(29)20-12-11-18(3)19(4)17-20/h11-12,17,21H,5-10,13-16H2,1-4H3,(H,25,29)(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.578 g/mol  logS: -5.7438  SlogP: 4.47564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05905  Sterimol/B1: 2.32043  Sterimol/B2: 3.79405  Sterimol/B3: 4.11635
  Sterimol/B4: 13.1247  Sterimol/L: 18.0486 
 
 Surface and Volume Properties
  Accessible surface: 782.29  Positive charged surface: 532.528  Negative charged surface: 249.762  Volume: 440.75
  Hydrophobic surface: 598.514  Hydrophilic surface: 183.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03292813
PUBCHEM-ZINC05512692