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


IBS-ZINC06758502

 MMsINC code: MMs01968838
Type: Neutral
Formula: C21H33N5O
SMILES:   O1CCN(CC1)CCCn1c2ncnc(NC3CCCCC3)c2c(C)c1C
InChI:   InChI=1/C21H33N5O/c1-16-17(2)26(10-6-9-25-11-13-27-14-12-25)21-19(16)20(22-15-23-21)24-18-7-4-3-5-8-18/h15,18H,3-14H2,1-2H3,(H,22,23,24)

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)=61.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.529 g/mol  logS: -4.15257  SlogP: 3.78144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522964  Sterimol/B1: 2.63689  Sterimol/B2: 2.90206  Sterimol/B3: 5.20697
  Sterimol/B4: 8.01407  Sterimol/L: 19.8363 
 
 Surface and Volume Properties
  Accessible surface: 684.541  Positive charged surface: 562.938  Negative charged surface: 115.797  Volume: 388.5
  Hydrophobic surface: 611.974  Hydrophilic surface: 72.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01968839
IBS-ZINC06758502