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


PEAKDALE-ZINC01736622

 MMsINC code: MMs02614176
Type: Neutral
Formula: C20H19N5O
SMILES:   O(C)c1ccc(cc1)-c1cc(cnc1)-c1nc(nc(NCCC#N)c1)C
InChI:   InChI=1/C20H19N5O/c1-14-24-19(11-20(25-14)23-9-3-8-21)17-10-16(12-22-13-17)15-4-6-18(26-2)7-5-15/h4-7,10-13H,3,9H2,1-2H3,(H,23,24,25)

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)=80.8831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -4.26084  SlogP: 3.8482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00612449  Sterimol/B1: 2.09049  Sterimol/B2: 2.37373  Sterimol/B3: 2.51187
  Sterimol/B4: 9.10649  Sterimol/L: 20.1721 
 
 Surface and Volume Properties
  Accessible surface: 642.812  Positive charged surface: 426.039  Negative charged surface: 200.56  Volume: 340.75
  Hydrophobic surface: 465.808  Hydrophilic surface: 177.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.