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


CHEMBRIDGE-ZINC01793507

 MMsINC code: MMs00697852
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc([N+](=O)[O-])cc1)\C(=O)NCCCC
InChI:   InChI=1/C21H23N3O5/c1-3-4-13-22-21(26)19(14-15-5-11-18(29-2)12-6-15)23-20(25)16-7-9-17(10-8-16)24(27)28/h5-12,14H,3-4,13H2,1-2H3,(H,22,26)(H,23,25)/b19-14+

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)=126.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -5.92766  SlogP: 3.2906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572067  Sterimol/B1: 2.24923  Sterimol/B2: 2.80221  Sterimol/B3: 4.59876
  Sterimol/B4: 9.60175  Sterimol/L: 19.5267 
 
 Surface and Volume Properties
  Accessible surface: 685.358  Positive charged surface: 408.011  Negative charged surface: 277.347  Volume: 375
  Hydrophobic surface: 507.451  Hydrophilic surface: 177.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.