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


COMGENEX-ZINC06733963

 MMsINC code: MMs01196757
Type: Neutral
Formula: C22H19N3O4
SMILES:   o1cccc1CNC(=O)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N3O4/c26-22(24-13-17-7-4-10-29-17)12-19(15-5-3-6-16(11-15)25(27)28)20-14-23-21-9-2-1-8-18(20)21/h1-11,14,19,23H,12-13H2,(H,24,26)/t19-/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)=87.1479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.71646  SlogP: 4.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147033  Sterimol/B1: 2.49921  Sterimol/B2: 2.84608  Sterimol/B3: 6.06652
  Sterimol/B4: 10.0318  Sterimol/L: 17.1797 
 
 Surface and Volume Properties
  Accessible surface: 665.269  Positive charged surface: 331.733  Negative charged surface: 328.82  Volume: 359.75
  Hydrophobic surface: 489.335  Hydrophilic surface: 175.934
 
 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.