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


ASINEX-ZINC04511295

 MMsINC code: MMs00345939
Type: Neutral
Formula: C13H22N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC1CCCC1)C(C)C
InChI:   InChI=1/C13H22N2O2/c1-9(2)15-8-10(7-12(15)16)13(17)14-11-5-3-4-6-11/h9-11H,3-8H2,1-2H3,(H,14,17)/t10-/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)=16.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.331 g/mol  logS: -1.22727  SlogP: 1.3021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996281  Sterimol/B1: 2.11665  Sterimol/B2: 3.62339  Sterimol/B3: 3.66556
  Sterimol/B4: 5.97228  Sterimol/L: 14.6066 
 
 Surface and Volume Properties
  Accessible surface: 483.763  Positive charged surface: 358.736  Negative charged surface: 125.027  Volume: 248
  Hydrophobic surface: 389.192  Hydrophilic surface: 94.571
 
 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.