logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC06396989

 MMsINC code: MMs03706329
Type: Neutral
Formula: C22H30N2O5
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(CC)CO)/CCCC1=O
InChI:   InChI=1/C22H30N2O5/c1-4-13(12-25)23-14-6-5-7-16(26)20(14)17(27)9-8-15-21-18(28)10-22(2,3)11-19(21)29-24-15/h13,20,25H,4-12H2,1-3H3/b23-14+/t13-,20-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=102.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.491 g/mol  logS: -3.14312  SlogP: 2.91244  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101444  Sterimol/B1: 2.08769  Sterimol/B2: 2.48007  Sterimol/B3: 6.48218
  Sterimol/B4: 8.1699  Sterimol/L: 16.6932 
 
 Surface and Volume Properties
  Accessible surface: 684.854  Positive charged surface: 470.787  Negative charged surface: 214.066  Volume: 387
  Hydrophobic surface: 486.725  Hydrophilic surface: 198.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03706330
PUBCHEM-ZINC06396989