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ENAMINE-ZINC04596781

 MMsINC code: MMs01550119
Type: Neutral
Formula: C22H28N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OC(C(=O)N2CCC(CC2)C)C)=O)c1C
InChI:   InChI=1/C22H28N2O5/c1-14-9-11-24(12-10-14)21(25)17(4)28-22(26)18-5-7-19(8-6-18)27-13-20-15(2)23-29-16(20)3/h5-8,14,17H,9-13H2,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=97.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.52118  SlogP: 3.94064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043771  Sterimol/B1: 2.48927  Sterimol/B2: 2.65246  Sterimol/B3: 6.08278
  Sterimol/B4: 6.08973  Sterimol/L: 22.0054 
 
 Surface and Volume Properties
  Accessible surface: 709.576  Positive charged surface: 447.259  Negative charged surface: 262.317  Volume: 389.875
  Hydrophobic surface: 575.831  Hydrophilic surface: 133.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.