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


ASINEX-ZINC00135256

 MMsINC code: MMs00080959
Type: Neutral
Formula: C20H21N4+
SMILES:   [nH+]1c2n(c3c1cccc3)C(N1CCCCC1)=C1C(CCC1)=C2C#N
InChI:   InChI=1/C20H20N4/c21-13-16-14-7-6-8-15(14)20(23-11-4-1-5-12-23)24-18-10-3-2-9-17(18)22-19(16)24/h2-3,9-10H,1,4-8,11-12H2/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)=37.9811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -4.5611  SlogP: 3.58458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11137  Sterimol/B1: 2.91923  Sterimol/B2: 3.37349  Sterimol/B3: 3.85111
  Sterimol/B4: 9.16141  Sterimol/L: 12.2326 
 
 Surface and Volume Properties
  Accessible surface: 541.632  Positive charged surface: 381.43  Negative charged surface: 160.202  Volume: 319.5
  Hydrophobic surface: 423.487  Hydrophilic surface: 118.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00080960
ASINEX-ZINC00135256