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ENAMINE-ZINC03470821

 MMsINC code: MMs01461312
Type: Neutral
Formula: C22H28N2O5
SMILES:   o1nc(C)c(COc2cc(ccc2)C(OCC(=O)N2C(CCCC2C)C)=O)c1C
InChI:   InChI=1/C22H28N2O5/c1-14-7-5-8-15(2)24(14)21(25)13-28-22(26)18-9-6-10-19(11-18)27-12-20-16(3)23-29-17(20)4/h6,9-11,14-15H,5,7-8,12-13H2,1-4H3/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -4.33317  SlogP: 4.08314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522743  Sterimol/B1: 2.07767  Sterimol/B2: 3.87183  Sterimol/B3: 5.74451
  Sterimol/B4: 7.13872  Sterimol/L: 20.3404 
 
 Surface and Volume Properties
  Accessible surface: 702.065  Positive charged surface: 439.157  Negative charged surface: 262.908  Volume: 387
  Hydrophobic surface: 575.557  Hydrophilic surface: 126.508
 
 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.