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


ASINEX-ZINC00244403

 MMsINC code: MMs00098146
Type: Ionized
Formula: C12H20N3O+
SMILES:   OCC[NH+]1CCN(CC1)c1ccc(N)cc1
InChI:   InChI=1/C12H19N3O/c13-11-1-3-12(4-2-11)15-7-5-14(6-8-15)9-10-16/h1-4,16H,5-10,13H2/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)=84.6652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.312 g/mol  logS: -0.85297  SlogP: -1.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699305  Sterimol/B1: 2.48112  Sterimol/B2: 3.08891  Sterimol/B3: 3.80471
  Sterimol/B4: 5.0816  Sterimol/L: 14.9315 
 
 Surface and Volume Properties
  Accessible surface: 461.163  Positive charged surface: 374.972  Negative charged surface: 86.1906  Volume: 233.375
  Hydrophobic surface: 322.246  Hydrophilic surface: 138.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00098145
ASINEX-ZINC00244403