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CHEMBLOCK-ZINC04625021

 MMsINC code: MMs00564729
Type: Tautomer
Formula: C25H29NO4
SMILES:   O(CC)c1cc(ccc1OCC)C/C(/O)=C\1/C(=N/C)/CC(CC/1=O)c1ccccc1
InChI:   InChI=1/C25H29NO4/c1-4-29-23-12-11-17(14-24(23)30-5-2)13-21(27)25-20(26-3)15-19(16-22(25)28)18-9-7-6-8-10-18/h6-12,14,19,27H,4-5,13,15-16H2,1-3H3/b25-21-,26-20+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.51 g/mol  logS: -4.73866  SlogP: 5.05607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179181  Sterimol/B1: 2.42326  Sterimol/B2: 3.49515  Sterimol/B3: 7.04588
  Sterimol/B4: 7.7097  Sterimol/L: 17.9828 
 
 Surface and Volume Properties
  Accessible surface: 700.725  Positive charged surface: 467.882  Negative charged surface: 232.844  Volume: 411.625
  Hydrophobic surface: 570.931  Hydrophilic surface: 129.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00564726
CHEMBLOCK-ZINC04625021