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ENAMINE-ZINC02631313

 MMsINC code: MMs01262450
Type: Neutral
Formula: C28H30N2O4
SMILES:   O1CCOc2c1cc1n(CC(O)COc3ccc(cc3)C(C)(C)c3ccccc3)c(nc1c2)C
InChI:   InChI=1/C28H30N2O4/c1-19-29-24-15-26-27(33-14-13-32-26)16-25(24)30(19)17-22(31)18-34-23-11-9-21(10-12-23)28(2,3)20-7-5-4-6-8-20/h4-12,15-16,22,31H,13-14,17-18H2,1-3H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.558 g/mol  logS: -6.72948  SlogP: 5.14812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368836  Sterimol/B1: 2.3769  Sterimol/B2: 3.77138  Sterimol/B3: 4.20364
  Sterimol/B4: 9.48606  Sterimol/L: 22.4245 
 
 Surface and Volume Properties
  Accessible surface: 770.53  Positive charged surface: 511.183  Negative charged surface: 259.347  Volume: 452.25
  Hydrophobic surface: 658.724  Hydrophilic surface: 111.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.