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


IBS-ZINC02293953

 MMsINC code: MMs01825711
Type: Neutral
Formula: C21H25N5+2
SMILES:   [nH+]1c2c(n(C)c1\C=N\c1[nH+]c3c(n1CCCCC)cccc3)cccc2
InChI:   InChI=1/C21H23N5/c1-3-4-9-14-26-19-13-8-6-11-17(19)24-21(26)22-15-20-23-16-10-5-7-12-18(16)25(20)2/h5-8,10-13,15H,3-4,9,14H2,1-2H3/p+2/b22-15+

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)=36.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.466 g/mol  logS: -5.88124  SlogP: 4.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342952  Sterimol/B1: 2.13282  Sterimol/B2: 2.55811  Sterimol/B3: 3.68136
  Sterimol/B4: 11.8403  Sterimol/L: 17.3404 
 
 Surface and Volume Properties
  Accessible surface: 660.313  Positive charged surface: 475.396  Negative charged surface: 184.917  Volume: 361.625
  Hydrophobic surface: 517.284  Hydrophilic surface: 143.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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


MMs01825712
IBS-ZINC02293953