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


PUBCHEM-ZINC06919500

 MMsINC code: MMs03902605
Type: Neutral
Formula: C22H27N4O3+
SMILES:   O1CC[N+](CC1)=C1Nc2c(C=C1\C=C(/C(=O)NCCCOCC)\C#N)cccc2
InChI:   InChI=1/C22H26N4O3/c1-2-28-11-5-8-24-22(27)19(16-23)15-18-14-17-6-3-4-7-20(17)25-21(18)26-9-12-29-13-10-26/h3-4,6-7,14-15H,2,5,8-13H2,1H3,(H,24,27)/p+1/b19-15+

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)=122.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.21762  SlogP: 1.92948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363712  Sterimol/B1: 2.51222  Sterimol/B2: 4.8322  Sterimol/B3: 5.88452
  Sterimol/B4: 6.47844  Sterimol/L: 20.879 
 
 Surface and Volume Properties
  Accessible surface: 717.56  Positive charged surface: 514.81  Negative charged surface: 202.75  Volume: 389.875
  Hydrophobic surface: 552.202  Hydrophilic surface: 165.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.