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


ENAMINE-ZINC03215046

 MMsINC code: MMs01309280
Type: Tautomer
Formula: C12H16N2
SMILES:   N=1CCCC=1Nc1cc(ccc1C)C
InChI:   InChI=1/C12H16N2/c1-9-5-6-10(2)11(8-9)14-12-4-3-7-13-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)

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)=55.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.54866  SlogP: 2.90764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409475  Sterimol/B1: 1.969  Sterimol/B2: 2.75691  Sterimol/B3: 2.88995
  Sterimol/B4: 7.73166  Sterimol/L: 12.0301 
 
 Surface and Volume Properties
  Accessible surface: 427.297  Positive charged surface: 304.962  Negative charged surface: 122.335  Volume: 205.375
  Hydrophobic surface: 404.838  Hydrophilic surface: 22.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01309279
ENAMINE-ZINC03215046