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


PUBCHEM-ZINC03613585

 MMsINC code: MMs03022417
Type: Neutral
Formula: C20H20N2O
SMILES:   O(CCN(C)C)C1c2c(cccc2)C(=Cc2c1cccc2)C#N
InChI:   InChI=1/C20H20N2O/c1-22(2)11-12-23-20-18-9-4-3-7-15(18)13-16(14-21)17-8-5-6-10-19(17)20/h3-10,13,20H,11-12H2,1-2H3/t20-/m1/s1

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)=94.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.393 g/mol  logS: -4.15561  SlogP: 3.82728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.334804  Sterimol/B1: 3.06187  Sterimol/B2: 5.37407  Sterimol/B3: 6.17651
  Sterimol/B4: 6.97391  Sterimol/L: 12.5278 
 
 Surface and Volume Properties
  Accessible surface: 559.474  Positive charged surface: 377.846  Negative charged surface: 181.628  Volume: 313.875
  Hydrophobic surface: 497.672  Hydrophilic surface: 61.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03022418
PUBCHEM-ZINC03613585