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ENAMINE-ZINC03537393

 MMsINC code: MMs01496855
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)N2CCCCC2)=O)c1C
InChI:   InChI=1/C20H24N2O5/c1-14-18(15(2)27-21-14)12-25-17-8-6-16(7-9-17)20(24)26-13-19(23)22-10-4-3-5-11-22/h6-9H,3-5,10-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -3.67875  SlogP: 3.30614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501394  Sterimol/B1: 2.22234  Sterimol/B2: 2.81525  Sterimol/B3: 6.18222
  Sterimol/B4: 7.03615  Sterimol/L: 20.7763 
 
 Surface and Volume Properties
  Accessible surface: 669.216  Positive charged surface: 428.455  Negative charged surface: 240.761  Volume: 356.75
  Hydrophobic surface: 561.479  Hydrophilic surface: 107.737
 
 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.