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CHEMBRIDGE-ZINC04834268

 MMsINC code: MMs00796224
Type: Neutral
Formula: C24H20N2O5
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C24H20N2O5/c1-31-20-12-10-17(11-13-20)22(27)26-21(14-16-6-3-2-4-7-16)23(28)25-19-9-5-8-18(15-19)24(29)30/h2-15H,1H3,(H,25,28)(H,26,27)(H,29,30)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.433 g/mol  logS: -5.88649  SlogP: 3.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502825  Sterimol/B1: 2.47903  Sterimol/B2: 2.76702  Sterimol/B3: 4.61479
  Sterimol/B4: 10.633  Sterimol/L: 18.1679 
 
 Surface and Volume Properties
  Accessible surface: 695.484  Positive charged surface: 397.901  Negative charged surface: 297.583  Volume: 389.375
  Hydrophobic surface: 528.261  Hydrophilic surface: 167.223
 
 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


MMs00796225
CHEMBRIDGE-ZINC04834268