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ENAMINE-ZINC03537366

 MMsINC code: MMs01496842
Type: Neutral
Formula: C22H28N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)N2CC(CC(C2)C)C)=O)c1C
InChI:   InChI=1/C22H28N2O5/c1-14-9-15(2)11-24(10-14)21(25)13-28-22(26)18-5-7-19(8-6-18)27-12-20-16(3)23-29-17(20)4/h5-8,14-15H,9-13H2,1-4H3/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.9807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.08229  SlogP: 3.79814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521091  Sterimol/B1: 2.14895  Sterimol/B2: 4.11821  Sterimol/B3: 5.89787
  Sterimol/B4: 7.11134  Sterimol/L: 20.8683 
 
 Surface and Volume Properties
  Accessible surface: 708.952  Positive charged surface: 448.033  Negative charged surface: 260.919  Volume: 390.75
  Hydrophobic surface: 564.403  Hydrophilic surface: 144.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.