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PUBCHEM-ZINC03960786

 MMsINC code: MMs03085950
Type: Neutral
Formula: C36H48N2O5
SMILES:   OC(Cc1ccccc1C(=O)N(C(Cc1ccccc1)(C)C)CCO)CCc1ccccc1C(=O)N(C(C
)(C)C)CCO
InChI:   InChI=1/C36H48N2O5/c1-35(2,3)37(21-23-39)33(42)31-17-11-9-15-28(31)19-20-30(41)25-29-16-10-12-18-32(29)34(43)38(22-24-40)36(4,5)26-27-13-7-6-8-14-27/h6-18,30,39-41H,19-26H2,1-5H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=235.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 588.789 g/mol  logS: -6.38913  SlogP: 4.91151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173592  Sterimol/B1: 3.94423  Sterimol/B2: 4.96179  Sterimol/B3: 6.37753
  Sterimol/B4: 11.389  Sterimol/L: 16.7335 
 
 Surface and Volume Properties
  Accessible surface: 844.519  Positive charged surface: 575.185  Negative charged surface: 269.334  Volume: 602
  Hydrophobic surface: 708.523  Hydrophilic surface: 135.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.