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


CHEMSTAR-ZINC04503168

 MMsINC code: MMs01112835
Type: Neutral
Formula: C22H24N2O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H24N2O4/c1-14-7-2-5-12-19(14)24-20(25)15-8-6-9-16(13-15)23-21(26)17-10-3-4-11-18(17)22(27)28/h2,5-9,12-13,17-18H,3-4,10-11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t17-,18-/m1/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)=90.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.80905  SlogP: 4.07682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408621  Sterimol/B1: 2.4851  Sterimol/B2: 3.60006  Sterimol/B3: 4.25692
  Sterimol/B4: 6.77886  Sterimol/L: 19.766 
 
 Surface and Volume Properties
  Accessible surface: 655.573  Positive charged surface: 407.5  Negative charged surface: 248.073  Volume: 362.5
  Hydrophobic surface: 522.677  Hydrophilic surface: 132.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01112836
CHEMSTAR-ZINC04503168