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


NCID-ZINC05179423

 MMsINC code: MMs02445854
Type: Tautomer
Formula: C13H24N2
SMILES:   N(CC1C2CC(C=C2)C1CN(C)C)(C)C
InChI:   InChI=1/C13H24N2/c1-14(2)8-12-10-5-6-11(7-10)13(12)9-15(3)4/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12-,13-/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)=71.7245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.349 g/mol  logS: -0.37066  SlogP: 1.5479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198323  Sterimol/B1: 2.16178  Sterimol/B2: 2.80643  Sterimol/B3: 4.94049
  Sterimol/B4: 5.93616  Sterimol/L: 13.0934 
 
 Surface and Volume Properties
  Accessible surface: 454.208  Positive charged surface: 415.916  Negative charged surface: 38.2922  Volume: 240.75
  Hydrophobic surface: 428.53  Hydrophilic surface: 25.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs02445853
NCID-ZINC05179423