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


IBS-ZINC04042997

 MMsINC code: MMs01877287
Type: Neutral
Formula: C14H18N2O
SMILES:   O=C1NC(=C2C(CCCC2)=C1C#N)CC(C)C
InChI:   InChI=1/C14H18N2O/c1-9(2)7-13-11-6-4-3-5-10(11)12(8-15)14(17)16-13/h9H,3-7H2,1-2H3,(H,16,17)

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)=43.6915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.311 g/mol  logS: -3.89142  SlogP: 2.81058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100691  Sterimol/B1: 2.40065  Sterimol/B2: 3.96647  Sterimol/B3: 4.48767
  Sterimol/B4: 5.9147  Sterimol/L: 11.8356 
 
 Surface and Volume Properties
  Accessible surface: 452.596  Positive charged surface: 286.743  Negative charged surface: 165.853  Volume: 237.875
  Hydrophobic surface: 286.277  Hydrophilic surface: 166.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.