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


CHEMDIV-ZINC00083710

 MMsINC code: MMs00831440
Type: Neutral
Formula: C21H18N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(NCc1cccnc1)=C1C(CCC1)=C2C#N
InChI:   InChI=1/C21H17N5/c22-11-17-15-6-3-7-16(15)20(24-13-14-5-4-10-23-12-14)26-19-9-2-1-8-18(19)25-21(17)26/h1-2,4-5,8-10,12,24H,3,6-7,13H2/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)=43.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.41 g/mol  logS: -4.18576  SlogP: 3.54988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780366  Sterimol/B1: 2.51622  Sterimol/B2: 2.7876  Sterimol/B3: 4.16389
  Sterimol/B4: 9.31997  Sterimol/L: 14.4806 
 
 Surface and Volume Properties
  Accessible surface: 575.969  Positive charged surface: 381.04  Negative charged surface: 194.93  Volume: 333.5
  Hydrophobic surface: 426.923  Hydrophilic surface: 149.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00831441
CHEMDIV-ZINC00083710