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


NCID-ZINC05665052

 MMsINC code: MMs02485583
Type: Tautomer
Formula: C11H13N
SMILES:   N1CC=CC1Cc1ccccc1
InChI:   InChI=1/C11H13N/c1-2-5-10(6-3-1)9-11-7-4-8-12-11/h1-7,11-12H,8-9H2/t11-/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)=28.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.232 g/mol  logS: -1.84151  SlogP: 1.75707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10311  Sterimol/B1: 2.84841  Sterimol/B2: 3.29525  Sterimol/B3: 3.60867
  Sterimol/B4: 4.16056  Sterimol/L: 12.1759 
 
 Surface and Volume Properties
  Accessible surface: 377.715  Positive charged surface: 248.938  Negative charged surface: 128.777  Volume: 177.875
  Hydrophobic surface: 310.489  Hydrophilic surface: 67.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs02485582
NCID-ZINC05665052