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


PUBCHEM-ZINC01412778

 MMsINC code: MMs02802685
Type: Neutral
Formula: C13H22N2O2
SMILES:   O=C1N(CC1)C(CC)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C13H22N2O2/c1-3-13(2,15-9-8-11(15)16)12(17)14-10-6-4-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)/t13-/m0/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)=52.7608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.67256  SlogP: 1.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227727  Sterimol/B1: 2.38277  Sterimol/B2: 3.11935  Sterimol/B3: 5.71348
  Sterimol/B4: 5.76685  Sterimol/L: 12.1829 
 
 Surface and Volume Properties
  Accessible surface: 456.635  Positive charged surface: 266.929  Negative charged surface: 127.173  Volume: 249.375
  Hydrophobic surface: 358.511  Hydrophilic surface: 98.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.