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


PUBCHEM-ZINC05905701

 MMsINC code: MMs03438297
Type: Neutral
Formula: C28H23N3O
SMILES:   O(C(n1nnc2c1cccc2)(Cc1c2c(ccc1)cccc2)C#Cc1ccccc1)CC
InChI:   InChI=1/C28H23N3O/c1-2-32-28(20-19-22-11-4-3-5-12-22,31-27-18-9-8-17-26(27)29-30-31)21-24-15-10-14-23-13-6-7-16-25(23)24/h3-18H,2,21H2,1H3/t28-/m1/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)=141.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.512 g/mol  logS: -7.97987  SlogP: 5.87968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197545  Sterimol/B1: 2.13236  Sterimol/B2: 5.28458  Sterimol/B3: 7.78108
  Sterimol/B4: 7.85351  Sterimol/L: 17.1454 
 
 Surface and Volume Properties
  Accessible surface: 708.606  Positive charged surface: 382.753  Negative charged surface: 317.336  Volume: 420.75
  Hydrophobic surface: 640.94  Hydrophilic surface: 67.666
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.