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ENAMINE-ZINC03218012

 MMsINC code: MMs01311489
Type: Tautomer
Formula: C24H24N2O5
SMILES:   O(C(=O)COc1ccccc1)c1ccc(cc1OC)\C=C\1/N=C2N(CCCCC2)C/1=O
InChI:   InChI=1/C24H24N2O5/c1-29-21-15-17(14-19-24(28)26-13-7-3-6-10-22(26)25-19)11-12-20(21)31-23(27)16-30-18-8-4-2-5-9-18/h2,4-5,8-9,11-12,14-15H,3,6-7,10,13,16H2,1H3/b19-14-

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Potential Energy
Epot(MMFF94)=129.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.50464  SlogP: 3.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324809  Sterimol/B1: 2.08554  Sterimol/B2: 2.76603  Sterimol/B3: 4.70631
  Sterimol/B4: 8.82825  Sterimol/L: 22.4226 
 
 Surface and Volume Properties
  Accessible surface: 733.882  Positive charged surface: 481.771  Negative charged surface: 252.112  Volume: 398.25
  Hydrophobic surface: 635.099  Hydrophilic surface: 98.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs01311487
ENAMINE-ZINC03218012