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PUBCHEM-ZINC06073016

 MMsINC code: MMs03525803
Type: Neutral
Formula: C24H24N2O5
SMILES:   O(C(=O)\C=C/c1ccc(OC)cc1)c1ccc(cc1OC)\C=C(\C(=O)NCCC)/C#N
InChI:   InChI=1/C24H24N2O5/c1-4-13-26-24(28)19(16-25)14-18-7-11-21(22(15-18)30-3)31-23(27)12-8-17-5-9-20(29-2)10-6-17/h5-12,14-15H,4,13H2,1-3H3,(H,26,28)/b12-8-,19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.67341  SlogP: 3.75578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130624  Sterimol/B1: 2.23639  Sterimol/B2: 5.28801  Sterimol/B3: 5.74684
  Sterimol/B4: 7.95034  Sterimol/L: 19.0357 
 
 Surface and Volume Properties
  Accessible surface: 732.352  Positive charged surface: 490.666  Negative charged surface: 241.686  Volume: 406.625
  Hydrophobic surface: 572.024  Hydrophilic surface: 160.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.