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


IBS-ZINC02293953

 MMsINC code: MMs01825712
Type: Tautomer
Formula: C21H23N5
SMILES:   n1c2c(n(C)c1\C=N\c1nc3c(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/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)=44.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.45 g/mol  logS: -5.93002  SlogP: 5.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326993  Sterimol/B1: 2.11354  Sterimol/B2: 2.58833  Sterimol/B3: 3.67324
  Sterimol/B4: 11.7709  Sterimol/L: 17.1081 
 
 Surface and Volume Properties
  Accessible surface: 664.076  Positive charged surface: 453.862  Negative charged surface: 210.215  Volume: 356.125
  Hydrophobic surface: 573.35  Hydrophilic surface: 90.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01825711
IBS-ZINC02293953