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PUBCHEM-ZINC03586485

 MMsINC code: MMs03017459
Type: Neutral
Formula: C36H36N2O5
SMILES:   O\1c2c(N(Cc3ccc(cc3)C)C(=O)/C/1=C\c1ccc(cc1)C(=O)NCCc1cc(OCC
)c(OCC)cc1)cccc2
InChI:   InChI=1/C36H36N2O5/c1-4-41-32-19-16-27(22-33(32)42-5-2)20-21-37-35(39)29-17-14-26(15-18-29)23-34-36(40)38(24-28-12-10-25(3)11-13-28)30-8-6-7-9-31(30)43-34/h6-19,22-23H,4-5,20-21,24H2,1-3H3,(H,37,39)/b34-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 576.693 g/mol  logS: -9.31218  SlogP: 6.99799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289233  Sterimol/B1: 2.95699  Sterimol/B2: 3.91566  Sterimol/B3: 5.59732
  Sterimol/B4: 9.15455  Sterimol/L: 25.067 
 
 Surface and Volume Properties
  Accessible surface: 989.733  Positive charged surface: 634.425  Negative charged surface: 355.308  Volume: 573.25
  Hydrophobic surface: 869.748  Hydrophilic surface: 119.985
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.