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


CHEMDIV-ZINC04168908

 MMsINC code: MMs00930411
Type: Neutral
Formula: C16H23N3O
SMILES:   OCCCNc1nc(c2c(CCCC2)c1C#N)C(C)C
InChI:   InChI=1/C16H23N3O/c1-11(2)15-13-7-4-3-6-12(13)14(10-17)16(19-15)18-8-5-9-20/h11,20H,3-9H2,1-2H3,(H,18,19)

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)=46.1051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.38 g/mol  logS: -2.86434  SlogP: 2.74972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634277  Sterimol/B1: 2.3718  Sterimol/B2: 2.58563  Sterimol/B3: 4.87653
  Sterimol/B4: 9.2416  Sterimol/L: 15.7183 
 
 Surface and Volume Properties
  Accessible surface: 542.324  Positive charged surface: 393.47  Negative charged surface: 148.854  Volume: 287.5
  Hydrophobic surface: 362.72  Hydrophilic surface: 179.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.