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


ENAMINE-ZINC03226160

 MMsINC code: MMs01316192
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(NC(CN)C)c1cc(ccc1C)C
InChI:   InChI=1/C12H18N2O/c1-8-4-5-9(2)11(6-8)12(15)14-10(3)7-13/h4-6,10H,7,13H2,1-3H3,(H,14,15)/t10-/m0/s1

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)=51.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -2.49742  SlogP: 1.38044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108344  Sterimol/B1: 2.00174  Sterimol/B2: 3.20674  Sterimol/B3: 4.20217
  Sterimol/B4: 7.52632  Sterimol/L: 12.3652 
 
 Surface and Volume Properties
  Accessible surface: 451.788  Positive charged surface: 309.177  Negative charged surface: 142.611  Volume: 221.25
  Hydrophobic surface: 352.88  Hydrophilic surface: 98.908
 
 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


MMs01316193
ENAMINE-ZINC03226160