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


PUBCHEM-ZINC05729902

 MMsINC code: MMs03362025
Type: Neutral
Formula: C16H24N2O2
SMILES:   O(C)c1ccccc1CC(NC1CCCCNC1=O)C
InChI:   InChI=1/C16H24N2O2/c1-12(11-13-7-3-4-9-15(13)20-2)18-14-8-5-6-10-17-16(14)19/h3-4,7,9,12,14,18H,5-6,8,10-11H2,1-2H3,(H,17,19)/t12-,14+/m0/s1

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)=90.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -2.49116  SlogP: 1.88447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162919  Sterimol/B1: 2.30751  Sterimol/B2: 3.01041  Sterimol/B3: 5.3739
  Sterimol/B4: 7.63156  Sterimol/L: 13.03 
 
 Surface and Volume Properties
  Accessible surface: 505.91  Positive charged surface: 365.515  Negative charged surface: 140.395  Volume: 282.25
  Hydrophobic surface: 422.404  Hydrophilic surface: 83.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03362026
PUBCHEM-ZINC05729902