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


PUBCHEM-ZINC02866177

 MMsINC code: MMs02946432
Type: Neutral
Formula: C14H22N2O2
SMILES:   o1cccc1C(=O)NCCCNC1CCCCC1
InChI:   InChI=1/C14H22N2O2/c17-14(13-8-4-11-18-13)16-10-5-9-15-12-6-2-1-3-7-12/h4,8,11-12,15H,1-3,5-7,9-10H2,(H,16,17)

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)=8.93846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.72243  SlogP: 2.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320348  Sterimol/B1: 3.10964  Sterimol/B2: 3.3631  Sterimol/B3: 3.49065
  Sterimol/B4: 3.77392  Sterimol/L: 18.653 
 
 Surface and Volume Properties
  Accessible surface: 532.936  Positive charged surface: 375.424  Negative charged surface: 157.512  Volume: 261.25
  Hydrophobic surface: 458.194  Hydrophilic surface: 74.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02946433
PUBCHEM-ZINC02866177