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


IBS-ZINC05205205

 MMsINC code: MMs01929541
Type: Neutral
Formula: C16H22N4O3
SMILES:   O(CC)C(=O)Nc1cc2nc3n(CCN(C3)CCOC)c2cc1
InChI:   InChI=1/C16H22N4O3/c1-3-23-16(21)17-12-4-5-14-13(10-12)18-15-11-19(8-9-22-2)6-7-20(14)15/h4-5,10H,3,6-9,11H2,1-2H3,(H,17,21)

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)=59.2247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.377 g/mol  logS: -2.29946  SlogP: 2.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378594  Sterimol/B1: 3.4908  Sterimol/B2: 3.55199  Sterimol/B3: 4.10607
  Sterimol/B4: 6.32804  Sterimol/L: 18.2963 
 
 Surface and Volume Properties
  Accessible surface: 603.03  Positive charged surface: 477.758  Negative charged surface: 125.272  Volume: 307.375
  Hydrophobic surface: 478.324  Hydrophilic surface: 124.706
 
 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


MMs01929542
IBS-ZINC05205205