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


PUBCHEM-ZINC05599899

 MMsINC code: MMs03320006
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1C2C3C4N(c5c(C46CCN(CC(=CC1)C3(O)CC6=O)C)cccc5)C(=O)C2
InChI:   InChI=1/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3/t16-,19+,20-,21+,22-/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)=332.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -2.73602  SlogP: 1.0241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147523  Sterimol/B1: 2.11605  Sterimol/B2: 2.36284  Sterimol/B3: 5.24518
  Sterimol/B4: 8.81104  Sterimol/L: 13.3884 
 
 Surface and Volume Properties
  Accessible surface: 532.352  Positive charged surface: 372.924  Negative charged surface: 159.429  Volume: 341.375
  Hydrophobic surface: 422.081  Hydrophilic surface: 110.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03320007
PUBCHEM-ZINC05599899