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


NCID-ZINC01751772

 MMsINC code: MMs02362375
Type: Neutral
Formula: C20H24N6O3
SMILES:   O(C(=O)c1ccc(NC(=O)Cn2c3ncnc(N(CC)CC)c3nc2)cc1)CC
InChI:   InChI=1/C20H24N6O3/c1-4-25(5-2)18-17-19(22-12-21-18)26(13-23-17)11-16(27)24-15-9-7-14(8-10-15)20(28)29-6-3/h7-10,12-13H,4-6,11H2,1-3H3,(H,24,27)

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)=131.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.451 g/mol  logS: -4.96441  SlogP: 2.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395264  Sterimol/B1: 2.45152  Sterimol/B2: 2.54977  Sterimol/B3: 6.26442
  Sterimol/B4: 8.40755  Sterimol/L: 19.5788 
 
 Surface and Volume Properties
  Accessible surface: 709.372  Positive charged surface: 519.347  Negative charged surface: 190.025  Volume: 377.125
  Hydrophobic surface: 499.511  Hydrophilic surface: 209.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.