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


NCID-ZINC01598356

 MMsINC code: MMs02251921
Type: Neutral
Formula: C13H19NO2
SMILES:   O(CC)c1ccc(cc1)C(=O)N(CC)CC
InChI:   InChI=1/C13H19NO2/c1-4-14(5-2)13(15)11-7-9-12(10-8-11)16-6-3/h7-10H,4-6H2,1-3H3

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)=66.7567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.45703  SlogP: 2.5673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435902  Sterimol/B1: 2.48465  Sterimol/B2: 3.67265  Sterimol/B3: 3.69569
  Sterimol/B4: 5.2682  Sterimol/L: 15.1816 
 
 Surface and Volume Properties
  Accessible surface: 467.023  Positive charged surface: 322.221  Negative charged surface: 144.802  Volume: 235.875
  Hydrophobic surface: 366.832  Hydrophilic surface: 100.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.