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


IBS-ZINC04028824

 MMsINC code: MMs01875646
Type: Tautomer
Formula: C15H21N
SMILES:   N1C(C(CCC1C)C(C)=C)c1ccccc1
InChI:   InChI=1/C15H21N/c1-11(2)14-10-9-12(3)16-15(14)13-7-5-4-6-8-13/h4-8,12,14-16H,1,9-10H2,2-3H3/t12-,14-,15+/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)=93.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.34 g/mol  logS: -2.90153  SlogP: 3.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287516  Sterimol/B1: 2.481  Sterimol/B2: 2.81335  Sterimol/B3: 5.05615
  Sterimol/B4: 6.59494  Sterimol/L: 12.2332 
 
 Surface and Volume Properties
  Accessible surface: 437.082  Positive charged surface: 295.806  Negative charged surface: 141.276  Volume: 241.125
  Hydrophobic surface: 379.024  Hydrophilic surface: 58.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01875645
IBS-ZINC04028824