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


PUBCHEM-ZINC05335811

 MMsINC code: MMs03243406
Type: Neutral
Formula: C20H17N3O
SMILES:   O(C(n1nnc2c1cccc2)(CC#C)C#Cc1ccccc1)CC
InChI:   InChI=1/C20H17N3O/c1-3-15-20(24-4-2,16-14-17-10-6-5-7-11-17)23-19-13-9-8-12-18(19)21-22-23/h1,5-13H,4,15H2,2H3/t20-/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)=78.7905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.07319  SlogP: 3.50712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183274  Sterimol/B1: 2.12237  Sterimol/B2: 2.78787  Sterimol/B3: 5.6137
  Sterimol/B4: 10.5923  Sterimol/L: 14.7097 
 
 Surface and Volume Properties
  Accessible surface: 588.413  Positive charged surface: 307.162  Negative charged surface: 281.251  Volume: 321.125
  Hydrophobic surface: 508.037  Hydrophilic surface: 80.376
 
 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: no related molecules available.