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


AURORAFEINCHEMIE-ZINC02097384

 MMsINC code: MMs00449737
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1N2C(C3CC(CN(C3)C(=O)CCCC)C2)=CC=C1
InChI:   InChI=1/C16H22N2O2/c1-2-3-6-15(19)17-9-12-8-13(11-17)14-5-4-7-16(20)18(14)10-12/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12-,13+/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)=43.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.52156  SlogP: 1.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204873  Sterimol/B1: 3.87461  Sterimol/B2: 4.34488  Sterimol/B3: 4.56574
  Sterimol/B4: 5.58516  Sterimol/L: 13.3386 
 
 Surface and Volume Properties
  Accessible surface: 488.026  Positive charged surface: 357.921  Negative charged surface: 130.105  Volume: 274.875
  Hydrophobic surface: 405.139  Hydrophilic surface: 82.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.