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


BACHEM-ZINC00399562

 MMsINC code: MMs00482118
Type: Neutral
Formula: C9H18N2O2
SMILES:   O=C(NC)C(NC(=O)C)CC(C)C
InChI:   InChI=1/C9H18N2O2/c1-6(2)5-8(9(13)10-4)11-7(3)12/h6,8H,5H2,1-4H3,(H,10,13)(H,11,12)/t8-/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)=25.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.255 g/mol  logS: -1.50246  SlogP: 0.2832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19038  Sterimol/B1: 2.49904  Sterimol/B2: 2.55113  Sterimol/B3: 4.30474
  Sterimol/B4: 7.76262  Sterimol/L: 11.2536 
 
 Surface and Volume Properties
  Accessible surface: 421.717  Positive charged surface: 303.282  Negative charged surface: 118.435  Volume: 198.875
  Hydrophobic surface: 299.824  Hydrophilic surface: 121.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.