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


PUBCHEM-ZINC05956496

 MMsINC code: MMs03459696
Type: Neutral
Formula: C14H13N
SMILES:   [nH]1c2cc(ccc2c2c1cccc2)CC
InChI:   InChI=1/C14H13N/c1-2-10-7-8-12-11-5-3-4-6-13(11)15-14(12)9-10/h3-9,15H,2H2,1H3

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)=37.0294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.265 g/mol  logS: -4.5106  SlogP: 3.88347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301338  Sterimol/B1: 2.04079  Sterimol/B2: 3.43197  Sterimol/B3: 3.67445
  Sterimol/B4: 4.35937  Sterimol/L: 13.9942 
 
 Surface and Volume Properties
  Accessible surface: 417.074  Positive charged surface: 237.906  Negative charged surface: 168.795  Volume: 207.125
  Hydrophobic surface: 370.468  Hydrophilic surface: 46.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: no related molecules available.