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ENAMINE-ZINC03303202

 MMsINC code: MMs01359668
Type: Neutral
Formula: C24H22N2O4
SMILES:   O1c2c(cc(CC)c(OCC(=O)C)c2)C(=O)C(c2cn(nc2)-c2ccccc2)=C1C
InChI:   InChI=1/C24H22N2O4/c1-4-17-10-20-22(11-21(17)29-14-15(2)27)30-16(3)23(24(20)28)18-12-25-26(13-18)19-8-6-5-7-9-19/h5-13H,4,14H2,1-3H3

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Potential Energy
Epot(MMFF94)=135.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.45 g/mol  logS: -5.78413  SlogP: 4.40877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0358215  Sterimol/B1: 2.36375  Sterimol/B2: 3.55841  Sterimol/B3: 4.07975
  Sterimol/B4: 8.97209  Sterimol/L: 21.2387 
 
 Surface and Volume Properties
  Accessible surface: 698.396  Positive charged surface: 403.8  Negative charged surface: 294.595  Volume: 383.75
  Hydrophobic surface: 577.911  Hydrophilic surface: 120.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.