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


PUBCHEM-ZINC05935247

 MMsINC code: MMs03452695
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(Nc1nc(cc(c1)C)C)C(C)(C)C
InChI:   InChI=1/C12H18N2O/c1-8-6-9(2)13-10(7-8)14-11(15)12(3,4)5/h6-7H,1-5H3,(H,13,14,15)

Download   format file 
Drug Similarity  |  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)=38.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -2.04007  SlogP: 2.68304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700653  Sterimol/B1: 2.37372  Sterimol/B2: 3.58649  Sterimol/B3: 3.65451
  Sterimol/B4: 6.86988  Sterimol/L: 12.8876 
 
 Surface and Volume Properties
  Accessible surface: 456.063  Positive charged surface: 304.298  Negative charged surface: 151.765  Volume: 221.125
  Hydrophobic surface: 365.614  Hydrophilic surface: 90.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.