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


NCID-ZINC01733417

 MMsINC code: MMs02355901
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(N(C(C)C)C1CCCCC1)NC
InChI:   InChI=1/C11H22N2O/c1-9(2)13(11(14)12-3)10-7-5-4-6-8-10/h9-10H,4-8H2,1-3H3,(H,12,14)

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)=5.85149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -1.6239  SlogP: 2.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258576  Sterimol/B1: 2.38353  Sterimol/B2: 2.43117  Sterimol/B3: 4.90849
  Sterimol/B4: 6.74926  Sterimol/L: 11.7664 
 
 Surface and Volume Properties
  Accessible surface: 423.975  Positive charged surface: 338.57  Negative charged surface: 85.4053  Volume: 217.125
  Hydrophobic surface: 358.599  Hydrophilic surface: 65.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.