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CHEMBLOCK-ZINC04524777

 MMsINC code: MMs00555114
Type: Neutral
Formula: C24H22N2O5
SMILES:   O(CCC)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C24H22N2O5/c1-2-14-31-19-12-10-16(11-13-19)22(27)25-18-7-5-6-17(15-18)23(28)26-21-9-4-3-8-20(21)24(29)30/h3-13,15H,2,14H2,1H3,(H,25,27)(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.449 g/mol  logS: -5.87362  SlogP: 4.6782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137364  Sterimol/B1: 2.46286  Sterimol/B2: 3.83006  Sterimol/B3: 5.6241
  Sterimol/B4: 5.65924  Sterimol/L: 23.2239 
 
 Surface and Volume Properties
  Accessible surface: 725.437  Positive charged surface: 430.124  Negative charged surface: 295.313  Volume: 394.25
  Hydrophobic surface: 545.139  Hydrophilic surface: 180.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00555115
CHEMBLOCK-ZINC04524777