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


ASINEX-ZINC03015521

 MMsINC code: MMs00283583
Type: Neutral
Formula: C22H30N3O3+
SMILES:   OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCC[N+](CC=C)(CC)CC)cccc2
InChI:   InChI=1/C22H29N3O3/c1-5-14-24-18-12-10-9-11-17(18)20(26)19(22(24)28)21(27)23-13-16-25(7-3,8-4)15-6-2/h5-6,9-12H,1-2,7-8,13-16H2,3-4H3,(H-,23,26,27,28)/p+1

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)=131.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -3.37983  SlogP: 2.6471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465562  Sterimol/B1: 2.52103  Sterimol/B2: 3.27358  Sterimol/B3: 4.86833
  Sterimol/B4: 8.09485  Sterimol/L: 18.8573 
 
 Surface and Volume Properties
  Accessible surface: 665.925  Positive charged surface: 418.697  Negative charged surface: 247.228  Volume: 389.875
  Hydrophobic surface: 419.392  Hydrophilic surface: 246.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.