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


ASINEX-ZINC04141404

 MMsINC code: MMs00310275
Type: Tautomer
Formula: C12H19N
SMILES:   N1C(CC(=CC1CC=C)C)CC=C
InChI:   InChI=1/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/t11-,12+/m1/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)=34.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -1.60766  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102331  Sterimol/B1: 2.97468  Sterimol/B2: 3.11071  Sterimol/B3: 4.78688
  Sterimol/B4: 5.96854  Sterimol/L: 11.2872 
 
 Surface and Volume Properties
  Accessible surface: 430.957  Positive charged surface: 284.224  Negative charged surface: 146.732  Volume: 210.375
  Hydrophobic surface: 321.953  Hydrophilic surface: 109.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00310274
ASINEX-ZINC04141404