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


CHEMBLOCK-ZINC01079827

 MMsINC code: MMs00514956
Type: Neutral
Formula: C22H22N7+
SMILES:   [nH+]1ccn(c1)-c1nc(nc(n1)N1CCN(CC1)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H21N7/c1-3-7-18(8-4-1)20-24-21(26-22(25-20)29-12-11-23-17-29)28-15-13-27(14-16-28)19-9-5-2-6-10-19/h1-12,17H,13-16H2/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)=34.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.467 g/mol  logS: -6.43504  SlogP: 2.47  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220859  Sterimol/B1: 2.61761  Sterimol/B2: 2.63026  Sterimol/B3: 3.66258
  Sterimol/B4: 11.4577  Sterimol/L: 18.4739 
 
 Surface and Volume Properties
  Accessible surface: 671.057  Positive charged surface: 484.998  Negative charged surface: 180.526  Volume: 381
  Hydrophobic surface: 498.588  Hydrophilic surface: 172.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00514957
CHEMBLOCK-ZINC01079827