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


NCID-ZINC01639536

MMsINC code: MMs02281759

Type: Neutral
Formula: C18H21N
SMILES:   Nc1ccc(cc1)/C(=C(\CC)/c1ccccc1)/CC
InChI:   InChI=1/C18H21N/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(19)13-11-15/h5-13H,3-4,19H2,1-2H3/b18-17-

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)=71.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.373 g/mol  logS: -5.67118  SlogP: 4.9996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258931  Sterimol/B1: 2.14868  Sterimol/B2: 4.93826  Sterimol/B3: 5.59477
  Sterimol/B4: 6.00838  Sterimol/L: 12.89 
 
 Surface and Volume Properties
  Accessible surface: 501.232  Positive charged surface: 337.489  Negative charged surface: 163.743  Volume: 280.75
  Hydrophobic surface: 396.774  Hydrophilic surface: 104.458
 
 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.