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


ASINEX-ZINC00239428

 MMsINC code: MMs00096796
Type: Ionized
Formula: C15H22N3O+
SMILES:   o1cccc1CN1CC[NH+](CC1)Cc1n(ccc1)C
InChI:   InChI=1/C15H21N3O/c1-16-6-2-4-14(16)12-17-7-9-18(10-8-17)13-15-5-3-11-19-15/h2-6,11H,7-10,12-13H2,1H3/p+1

Download   format file 
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)=41.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.361 g/mol  logS: -1.28829  SlogP: 1.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11745  Sterimol/B1: 2.34594  Sterimol/B2: 2.421  Sterimol/B3: 5.56444
  Sterimol/B4: 6.303  Sterimol/L: 14.4506 
 
 Surface and Volume Properties
  Accessible surface: 524.985  Positive charged surface: 378.684  Negative charged surface: 146.301  Volume: 276.625
  Hydrophobic surface: 465.341  Hydrophilic surface: 59.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs00096795
ASINEX-ZINC00239428