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


NCID-ZINC01716784

 MMsINC code: MMs02342346
Type: Neutral
Formula: C17H23N
SMILES:   N#CC(CCC)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H23N/c1-2-13-17(14-18,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16H,2,4,7-8,11-13H2,1H3/t17-/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)=73.7307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.378 g/mol  logS: -5.70532  SlogP: 4.82838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237206  Sterimol/B1: 2.09313  Sterimol/B2: 2.73839  Sterimol/B3: 6.2128
  Sterimol/B4: 7.83824  Sterimol/L: 12.2879 
 
 Surface and Volume Properties
  Accessible surface: 476.839  Positive charged surface: 306.238  Negative charged surface: 170.601  Volume: 271
  Hydrophobic surface: 403.881  Hydrophilic surface: 72.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.