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ENAMINE-ZINC03469913

 MMsINC code: MMs01460924
Type: Neutral
Formula: C20H26N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)NC(CC)CC)=O)c1C
InChI:   InChI=1/C20H26N2O5/c1-5-16(6-2)21-19(23)12-26-20(24)15-8-7-9-17(10-15)25-11-18-13(3)22-27-14(18)4/h7-10,16H,5-6,11-12H2,1-4H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -4.08855  SlogP: 3.59844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407632  Sterimol/B1: 2.56839  Sterimol/B2: 3.9414  Sterimol/B3: 4.47873
  Sterimol/B4: 7.24916  Sterimol/L: 20.5449 
 
 Surface and Volume Properties
  Accessible surface: 696.407  Positive charged surface: 436.941  Negative charged surface: 259.466  Volume: 365
  Hydrophobic surface: 553.731  Hydrophilic surface: 142.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.