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


CHEMBLOCK-ZINC00558808

 MMsINC code: MMs00505486
Type: Neutral
Formula: C20H21N4+
SMILES:   [nH+]1c-2n(N=C(c3c-2cccc3)C)c2cc(N3CCCCC3)ccc12
InChI:   InChI=1/C20H20N4/c1-14-16-7-3-4-8-17(16)20-21-18-10-9-15(13-19(18)24(20)22-14)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12H2,1H3/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)=83.098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.416 g/mol  logS: -5.70922  SlogP: 3.6984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028169  Sterimol/B1: 2.08933  Sterimol/B2: 3.45426  Sterimol/B3: 3.51096
  Sterimol/B4: 8.5654  Sterimol/L: 16.9211 
 
 Surface and Volume Properties
  Accessible surface: 569.578  Positive charged surface: 404.81  Negative charged surface: 164.768  Volume: 321.375
  Hydrophobic surface: 494.225  Hydrophilic surface: 75.353
 
 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


MMs00505487
CHEMBLOCK-ZINC00558808