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


CHEMBLOCK-ZINC01432056

 MMsINC code: MMs00524199
Type: Tautomer
Formula: C21H26N6
SMILES:   n12c3c(nc1NC(=NC2c1ccc(N(CCC)CCC)cc1)N)cccc3
InChI:   InChI=1/C21H26N6/c1-3-13-26(14-4-2)16-11-9-15(10-12-16)19-24-20(22)25-21-23-17-7-5-6-8-18(17)27(19)21/h5-12,19H,3-4,13-14H2,1-2H3,(H3,22,23,24,25)/t19-/m1/s1

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)=45.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.481 g/mol  logS: -5.32724  SlogP: 4.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107885  Sterimol/B1: 2.45657  Sterimol/B2: 2.77238  Sterimol/B3: 5.39392
  Sterimol/B4: 9.24789  Sterimol/L: 14.1124 
 
 Surface and Volume Properties
  Accessible surface: 646.991  Positive charged surface: 441.581  Negative charged surface: 205.409  Volume: 368.375
  Hydrophobic surface: 439.261  Hydrophilic surface: 207.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00524198
CHEMBLOCK-ZINC01432056