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


COMGENEX-ZINC06838124

 MMsINC code: MMs01216225
Type: Neutral
Formula: C20H19N3O3
SMILES:   O=C(NC1CC1)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H19N3O3/c24-20(22-14-8-9-14)11-17(13-4-3-5-15(10-13)23(25)26)18-12-21-19-7-2-1-6-16(18)19/h1-7,10,12,14,17,21H,8-9,11H2,(H,22,24)/t17-/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)=91.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -4.74937  SlogP: 3.8767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192884  Sterimol/B1: 2.87255  Sterimol/B2: 3.55184  Sterimol/B3: 6.07875
  Sterimol/B4: 8.89756  Sterimol/L: 15.9177 
 
 Surface and Volume Properties
  Accessible surface: 616.007  Positive charged surface: 329.391  Negative charged surface: 281.901  Volume: 331.75
  Hydrophobic surface: 415.738  Hydrophilic surface: 200.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.