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


CHEMSTAR-ZINC04512007

 MMsINC code: MMs01113866
Type: Neutral
Formula: C22H29N3O4
SMILES:   O(CCCCCC)c1ccc(OCCOc2ccc(cc2)\C=N\NC(=O)N)cc1
InChI:   InChI=1/C22H29N3O4/c1-2-3-4-5-14-27-20-10-12-21(13-11-20)29-16-15-28-19-8-6-18(7-9-19)17-24-25-22(23)26/h6-13,17H,2-5,14-16H2,1H3,(H3,23,25,26)/b24-17+

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)=75.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.491 g/mol  logS: -5.73758  SlogP: 4.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016033  Sterimol/B1: 2.72901  Sterimol/B2: 3.33853  Sterimol/B3: 4.39269
  Sterimol/B4: 4.78902  Sterimol/L: 28.5096 
 
 Surface and Volume Properties
  Accessible surface: 789.532  Positive charged surface: 547.379  Negative charged surface: 242.153  Volume: 401.125
  Hydrophobic surface: 584.819  Hydrophilic surface: 204.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.