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CHEMBRIDGE-ZINC02827365

 MMsINC code: MMs00721393
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccccc1)C(C)C
InChI:   InChI=1/C22H24N2O4/c1-14(2)19(22(27)28)24-21(26)18(13-16-7-5-4-6-8-16)23-20(25)17-11-9-15(3)10-12-17/h4-14,19H,1-3H3,(H,23,25)(H,24,26)(H,27,28)/b18-13+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -5.24336  SlogP: 2.99132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419742  Sterimol/B1: 3.14469  Sterimol/B2: 3.88156  Sterimol/B3: 5.54753
  Sterimol/B4: 6.18267  Sterimol/L: 17.1439 
 
 Surface and Volume Properties
  Accessible surface: 625.513  Positive charged surface: 389.202  Negative charged surface: 236.311  Volume: 372.375
  Hydrophobic surface: 485.339  Hydrophilic surface: 140.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00721394
CHEMBRIDGE-ZINC02827365