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


PUBCHEM-ZINC05380598

 MMsINC code: MMs03252622
Type: Neutral
Formula: C22H22N2
SMILES:   N1(Cc2ccccc2)C(CN(CC1C#C)Cc1ccccc1)C#C
InChI:   InChI=1/C22H22N2/c1-3-21-17-23(15-19-11-7-5-8-12-19)18-22(4-2)24(21)16-20-13-9-6-10-14-20/h1-2,5-14,21-22H,15-18H2/t21-,22+

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)=110.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.432 g/mol  logS: -4.90826  SlogP: 3.54082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258973  Sterimol/B1: 2.24095  Sterimol/B2: 3.94493  Sterimol/B3: 6.47995
  Sterimol/B4: 8.94605  Sterimol/L: 13.4269 
 
 Surface and Volume Properties
  Accessible surface: 590.911  Positive charged surface: 322.951  Negative charged surface: 267.96  Volume: 338.625
  Hydrophobic surface: 561.672  Hydrophilic surface: 29.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03252623
PUBCHEM-ZINC05380598