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


SIAL-ZINC03086273

 MMsINC code: MMs03914986
Type: Neutral
Formula: C19H15N
SMILES:   N#CC(Cc1cc2c(cc1)cccc2)c1ccccc1
InChI:   InChI=1/C19H15N/c20-14-19(16-6-2-1-3-7-16)13-15-10-11-17-8-4-5-9-18(17)12-15/h1-12,19H,13H2/t19-/m0/s1

Download   format file 
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)=70.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.336 g/mol  logS: -5.37909  SlogP: 4.68965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381184  Sterimol/B1: 2.80928  Sterimol/B2: 3.91166  Sterimol/B3: 4.06245
  Sterimol/B4: 4.55717  Sterimol/L: 16.398 
 
 Surface and Volume Properties
  Accessible surface: 504.678  Positive charged surface: 254.643  Negative charged surface: 238.807  Volume: 272.125
  Hydrophobic surface: 452.321  Hydrophilic surface: 52.357
 
 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.