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CHEMBRIDGE-ZINC02945963

 MMsINC code: MMs00742964
Type: Neutral
Formula: C22H22N2O5
SMILES:   O(CCOc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)c1cc(cc(c1)C)CC
InChI:   InChI=1/C22H22N2O5/c1-3-15-10-14(2)11-18(12-15)29-9-8-28-17-6-4-16(5-7-17)13-19-20(25)23-22(27)24-21(19)26/h4-7,10-13H,3,8-9H2,1-2H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -6.16926  SlogP: 2.76459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202605  Sterimol/B1: 2.32901  Sterimol/B2: 3.06284  Sterimol/B3: 3.52349
  Sterimol/B4: 7.71043  Sterimol/L: 20.5459 
 
 Surface and Volume Properties
  Accessible surface: 690.415  Positive charged surface: 435.326  Negative charged surface: 255.089  Volume: 369.625
  Hydrophobic surface: 474.5  Hydrophilic surface: 215.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.