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


ACROSORGANICS-ZINC02162302

MMsINC code: MMs00012981

Type: Neutral
Formula: C14H17N
SMILES:   N#CC(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H17N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2/t14-/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)=38.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.297 g/mol  logS: -4.47311  SlogP: 3.87408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172281  Sterimol/B1: 3.52097  Sterimol/B2: 3.53362  Sterimol/B3: 4.14823
  Sterimol/B4: 6.33055  Sterimol/L: 12.1653 
 
 Surface and Volume Properties
  Accessible surface: 422.983  Positive charged surface: 267.98  Negative charged surface: 155.003  Volume: 220.25
  Hydrophobic surface: 363.486  Hydrophilic surface: 59.497
 
 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.