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


IBS-ZINC05348797

 MMsINC code: MMs01943246
Type: Neutral
Formula: C19H20N4O3
SMILES:   o1c2ncnc(NCCCN(C)C)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C19H20N4O3/c1-23(2)9-5-8-20-18-16-15(13-6-3-10-24-13)17(14-7-4-11-25-14)26-19(16)22-12-21-18/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,20,21,22)

Download   format file 
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)=39.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -6.66141  SlogP: 4.1064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291422  Sterimol/B1: 2.32061  Sterimol/B2: 3.84617  Sterimol/B3: 4.38972
  Sterimol/B4: 8.30693  Sterimol/L: 18.2384 
 
 Surface and Volume Properties
  Accessible surface: 623.386  Positive charged surface: 444.264  Negative charged surface: 173.183  Volume: 337.625
  Hydrophobic surface: 513.763  Hydrophilic surface: 109.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01943247
IBS-ZINC05348797