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


ASINEX-ZINC00164850

 MMsINC code: MMs00083387
Type: Neutral
Formula: C13H18N2O3
SMILES:   O1CCN(CC1)c1ccc(cc1N)C(OCC)=O
InChI:   InChI=1/C13H18N2O3/c1-2-18-13(16)10-3-4-12(11(14)9-10)15-5-7-17-8-6-15/h3-4,9H,2,5-8,14H2,1H3

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)=122.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.298 g/mol  logS: -2.03359  SlogP: 1.2821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629039  Sterimol/B1: 2.06682  Sterimol/B2: 3.55877  Sterimol/B3: 3.60712
  Sterimol/B4: 6.21694  Sterimol/L: 15.3092 
 
 Surface and Volume Properties
  Accessible surface: 492.921  Positive charged surface: 378.647  Negative charged surface: 114.274  Volume: 244.125
  Hydrophobic surface: 358.254  Hydrophilic surface: 134.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.