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


CHEMSTAR-ZINC04122629

 MMsINC code: MMs01107259
Type: Neutral
Formula: C21H24N4O4
SMILES:   O=C(Nc1cc(NC(=O)C(C)C)ccc1)c1cc([N+](=O)[O-])c(N2CCCC2)cc1
InChI:   InChI=1/C21H24N4O4/c1-14(2)20(26)22-16-6-5-7-17(13-16)23-21(27)15-8-9-18(19(12-15)25(28)29)24-10-3-4-11-24/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,26)(H,23,27)

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)=174.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -5.23788  SlogP: 4.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362653  Sterimol/B1: 2.17072  Sterimol/B2: 2.62952  Sterimol/B3: 4.10234
  Sterimol/B4: 9.18194  Sterimol/L: 18.3068 
 
 Surface and Volume Properties
  Accessible surface: 674.639  Positive charged surface: 423.77  Negative charged surface: 250.869  Volume: 369.625
  Hydrophobic surface: 478.729  Hydrophilic surface: 195.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.