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


CHEMBLOCK-ZINC04343102

 MMsINC code: MMs00547816
Type: Neutral
Formula: C22H30N2O4
SMILES:   O1C(CCC=C(C)C)(C)C(O)(N(CCc2c3cc(OC)ccc3[nH]c2)C1=O)C
InChI:   InChI=1/C22H30N2O4/c1-15(2)7-6-11-21(3)22(4,26)24(20(25)28-21)12-10-16-14-23-19-9-8-17(27-5)13-18(16)19/h7-9,13-14,23,26H,6,10-12H2,1-5H3/t21-,22-/m0/s1

Download   format file 
Drug Similarity  |  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)=81.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.492 g/mol  logS: -4.42789  SlogP: 4.38477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733193  Sterimol/B1: 4.205  Sterimol/B2: 4.7723  Sterimol/B3: 5.29103
  Sterimol/B4: 6.2866  Sterimol/L: 18.5853 
 
 Surface and Volume Properties
  Accessible surface: 677.676  Positive charged surface: 451.106  Negative charged surface: 222.074  Volume: 389.375
  Hydrophobic surface: 498.05  Hydrophilic surface: 179.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.