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


IBS-ZINC05345189

 MMsINC code: MMs01941042
Type: Neutral
Formula: C21H22N4O4
SMILES:   o1c2ncnc(NCCCN3CCOCC3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C21H22N4O4/c1-4-15(27-10-1)17-18-20(22-6-3-7-25-8-12-26-13-9-25)23-14-24-21(18)29-19(17)16-5-2-11-28-16/h1-2,4-5,10-11,14H,3,6-9,12-13H2,(H,22,23,24)

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)=59.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -6.95289  SlogP: 3.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289551  Sterimol/B1: 2.3728  Sterimol/B2: 2.74316  Sterimol/B3: 4.03331
  Sterimol/B4: 9.79539  Sterimol/L: 19.491 
 
 Surface and Volume Properties
  Accessible surface: 666.496  Positive charged surface: 477.747  Negative charged surface: 182.702  Volume: 367.875
  Hydrophobic surface: 544.787  Hydrophilic surface: 121.709
 
 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


MMs01941043
IBS-ZINC05345189