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CHEMBRIDGE-ZINC02749080

 MMsINC code: MMs00715091
Type: Neutral
Formula: C25H30N2O4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NCC(CNC(=O)\C=C\c1ccc(OC)cc1)(C)C
InChI:   InChI=1/C25H30N2O4/c1-25(2,17-26-23(28)15-9-19-5-11-21(30-3)12-6-19)18-27-24(29)16-10-20-7-13-22(31-4)14-8-20/h5-16H,17-18H2,1-4H3,(H,26,28)(H,27,29)/b15-9+,16-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.525 g/mol  logS: -5.18919  SlogP: 3.689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861782  Sterimol/B1: 2.37484  Sterimol/B2: 4.44285  Sterimol/B3: 4.87439
  Sterimol/B4: 5.43403  Sterimol/L: 25.8113 
 
 Surface and Volume Properties
  Accessible surface: 792.57  Positive charged surface: 506.315  Negative charged surface: 286.255  Volume: 429.625
  Hydrophobic surface: 659.881  Hydrophilic surface: 132.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.