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


NCID-ZINC01667346

 MMsINC code: MMs02303518
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(OC(=O)Nc1ccccc1)CN(CC)CC)CC
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)12-15(13-20-6-3)21-16(19)17-14-10-8-7-9-11-14/h7-11,15H,4-6,12-13H2,1-3H3,(H,17,19)/t15-/m1/s1

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)=62.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -2.68595  SlogP: 2.982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155111  Sterimol/B1: 2.39162  Sterimol/B2: 3.33961  Sterimol/B3: 5.5028
  Sterimol/B4: 9.462  Sterimol/L: 14.2954 
 
 Surface and Volume Properties
  Accessible surface: 610.137  Positive charged surface: 434.697  Negative charged surface: 175.439  Volume: 309.25
  Hydrophobic surface: 495.308  Hydrophilic surface: 114.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02303519
NCID-ZINC01667346