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


IBS-ZINC02323543

MMsINC code: MMs01832244

Type: Neutral
Formula: C18H20N4O2
SMILES:   O1CCCC1CNc1ncnc2c1oc1nc3CCCCc3cc12
InChI:   InChI=1/C18H20N4O2/c1-2-6-14-11(4-1)8-13-15-16(24-18(13)22-14)17(21-10-20-15)19-9-12-5-3-7-23-12/h8,10,12H,1-7,9H2,(H,19,20,21)/t12-/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)=62.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -4.94646  SlogP: 3.24064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020767  Sterimol/B1: 3.00738  Sterimol/B2: 3.20957  Sterimol/B3: 4.49714
  Sterimol/B4: 5.7731  Sterimol/L: 18.7421 
 
 Surface and Volume Properties
  Accessible surface: 585.17  Positive charged surface: 457.011  Negative charged surface: 121.501  Volume: 308.375
  Hydrophobic surface: 446.734  Hydrophilic surface: 138.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.