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CHEMBRIDGE-ZINC02769206

 MMsINC code: MMs00716025
Type: Neutral
Formula: C28H28N2O4
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NC(C)c1ccc(OCC)cc1
InChI:   InChI=1/C28H28N2O4/c1-5-34-21-13-10-19(11-14-21)18(2)29-28(31)23-17-25(30-24-9-7-6-8-22(23)24)20-12-15-26(32-3)27(16-20)33-4/h6-18H,5H2,1-4H3,(H,29,31)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -7.08819  SlogP: 5.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430267  Sterimol/B1: 2.56657  Sterimol/B2: 5.30283  Sterimol/B3: 5.45181
  Sterimol/B4: 10.8178  Sterimol/L: 18.9705 
 
 Surface and Volume Properties
  Accessible surface: 796.353  Positive charged surface: 523.638  Negative charged surface: 262.667  Volume: 451
  Hydrophobic surface: 684.951  Hydrophilic surface: 111.402
 
 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.