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


COMGENEX-ZINC06740695

 MMsINC code: MMs01199531
Type: Neutral
Formula: C22H25N3O3
SMILES:   O=C(NCCC(C)C)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3/c1-15(2)10-11-23-22(26)13-19(16-6-5-7-17(12-16)25(27)28)20-14-24-21-9-4-3-8-18(20)21/h3-9,12,14-15,19,24H,10-11,13H2,1-2H3,(H,23,26)/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)=86.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.75641  SlogP: 4.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108927  Sterimol/B1: 4.44773  Sterimol/B2: 4.48718  Sterimol/B3: 4.97331
  Sterimol/B4: 7.07702  Sterimol/L: 18.1125 
 
 Surface and Volume Properties
  Accessible surface: 678.028  Positive charged surface: 392.165  Negative charged surface: 280.831  Volume: 372.25
  Hydrophobic surface: 480.049  Hydrophilic surface: 197.979
 
 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.