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PUBCHEM-ZINC05845369

MMsINC code: MMs03413253

Type: Neutral
Formula: C25H31NO4
SMILES:   O(CC)c1cc(ccc1OCC)Cc1nc(cc2c1cc(OCC)c(OCC)c2)C
InChI:   InChI=1/C25H31NO4/c1-6-27-22-11-10-18(14-23(22)28-7-2)13-21-20-16-25(30-9-4)24(29-8-3)15-19(20)12-17(5)26-21/h10-12,14-16H,6-9,13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=128.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.526 g/mol  logS: -5.78422  SlogP: 5.72879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151197  Sterimol/B1: 2.44084  Sterimol/B2: 6.04594  Sterimol/B3: 6.4813
  Sterimol/B4: 7.82812  Sterimol/L: 18.1325 
 
 Surface and Volume Properties
  Accessible surface: 733.639  Positive charged surface: 519.874  Negative charged surface: 203.759  Volume: 417.625
  Hydrophobic surface: 618.047  Hydrophilic surface: 115.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.