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CHEMBRIDGE-ZINC04802192

 MMsINC code: MMs00787054
Type: Neutral
Formula: C24H28N2O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCC(OCC)=O
InChI:   InChI=1/C24H28N2O5/c1-3-5-15-31-20-13-11-19(12-14-20)23(28)26-21(16-18-9-7-6-8-10-18)24(29)25-17-22(27)30-4-2/h6-14,16H,3-5,15,17H2,1-2H3,(H,25,29)(H,26,28)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.497 g/mol  logS: -5.87281  SlogP: 3.3157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278416  Sterimol/B1: 3.02138  Sterimol/B2: 4.22017  Sterimol/B3: 6.47668
  Sterimol/B4: 6.51086  Sterimol/L: 22.463 
 
 Surface and Volume Properties
  Accessible surface: 768.348  Positive charged surface: 508.385  Negative charged surface: 259.963  Volume: 415.625
  Hydrophobic surface: 617.152  Hydrophilic surface: 151.196
 
 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.