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


ENAMINE-ZINC03416216

 MMsINC code: MMs01429004
Type: Neutral
Formula: C22H18N5+
SMILES:   [nH+]1c2c(n(C)c1-c1c(n[nH]c1-c1ccncc1)-c1ccccc1)cccc2
InChI:   InChI=1/C22H17N5/c1-27-18-10-6-5-9-17(18)24-22(27)19-20(15-7-3-2-4-8-15)25-26-21(19)16-11-13-23-14-12-16/h2-14H,1H3,(H,25,26)/p+1

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)=63.1518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.421 g/mol  logS: -6.32812  SlogP: 4.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165851  Sterimol/B1: 2.30675  Sterimol/B2: 5.622  Sterimol/B3: 6.13227
  Sterimol/B4: 6.51041  Sterimol/L: 14.9056 
 
 Surface and Volume Properties
  Accessible surface: 593.773  Positive charged surface: 391.289  Negative charged surface: 202.484  Volume: 349.5
  Hydrophobic surface: 488.855  Hydrophilic surface: 104.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01429005
ENAMINE-ZINC03416216