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


CHEMBLOCK-ZINC04343168

 MMsINC code: MMs00547848
Type: Neutral
Formula: C14H17NO
SMILES:   OC1(CCN(CC1)Cc1ccccc1)C#C
InChI:   InChI=1/C14H17NO/c1-2-14(16)8-10-15(11-9-14)12-13-6-4-3-5-7-13/h1,3-7,16H,8-12H2

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)=36.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.296 g/mol  logS: -2.52482  SlogP: 1.91311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159338  Sterimol/B1: 2.35903  Sterimol/B2: 2.73474  Sterimol/B3: 5.04114
  Sterimol/B4: 5.18797  Sterimol/L: 12.8089 
 
 Surface and Volume Properties
  Accessible surface: 446.981  Positive charged surface: 280.945  Negative charged surface: 166.037  Volume: 228.375
  Hydrophobic surface: 393.547  Hydrophilic surface: 53.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00547849
CHEMBLOCK-ZINC04343168