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


ASINEX-ZINC04944070

 MMsINC code: MMs00408649
Type: Tautomer
Formula: C11H15N
SMILES:   NC(C)c1cc2CCCc2cc1
InChI:   InChI=1/C11H15N/c1-8(12)10-6-5-9-3-2-4-11(9)7-10/h5-8H,2-4,12H2,1H3/t8-/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)=33.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.248 g/mol  logS: -2.73803  SlogP: 2.29044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835081  Sterimol/B1: 2.12046  Sterimol/B2: 3.02318  Sterimol/B3: 4.23726
  Sterimol/B4: 4.80986  Sterimol/L: 11.7488 
 
 Surface and Volume Properties
  Accessible surface: 378.61  Positive charged surface: 264.602  Negative charged surface: 114.009  Volume: 180.625
  Hydrophobic surface: 305.05  Hydrophilic surface: 73.56
 
 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:


MMs00408648
ASINEX-ZINC04944070