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CHEMBRIDGE-ZINC02099755

 MMsINC code: MMs00702371
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1ccc(cc1)C(=O)N\C(=C/c1ccccc1)\C(=O)NCCOC(=O)C
InChI:   InChI=1/C22H24N2O5/c1-3-28-19-11-9-18(10-12-19)21(26)24-20(15-17-7-5-4-6-8-17)22(27)23-13-14-29-16(2)25/h4-12,15H,3,13-14H2,1-2H3,(H,23,27)(H,24,26)/b20-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.83597  SlogP: 2.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508026  Sterimol/B1: 3.62519  Sterimol/B2: 4.78372  Sterimol/B3: 5.10775
  Sterimol/B4: 5.21377  Sterimol/L: 20.4793 
 
 Surface and Volume Properties
  Accessible surface: 694.514  Positive charged surface: 443.605  Negative charged surface: 250.909  Volume: 382.25
  Hydrophobic surface: 562.858  Hydrophilic surface: 131.656
 
 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.