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


CHEMBRIDGE-ZINC02223323

 MMsINC code: MMs00704794
Type: Neutral
Formula: C17H26N6O4
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC)CN1CCN(CC1)C(OCC)=O)C
InChI:   InChI=1/C17H26N6O4/c1-5-23-12(11-21-7-9-22(10-8-21)17(26)27-6-2)18-14-13(23)15(24)20(4)16(25)19(14)3/h5-11H2,1-4H3

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)=18.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.433 g/mol  logS: -1.33826  SlogP: 1.3517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13331  Sterimol/B1: 2.06445  Sterimol/B2: 3.70098  Sterimol/B3: 6.13397
  Sterimol/B4: 7.37274  Sterimol/L: 17.1013 
 
 Surface and Volume Properties
  Accessible surface: 649.18  Positive charged surface: 524.762  Negative charged surface: 124.417  Volume: 355.75
  Hydrophobic surface: 474.082  Hydrophilic surface: 175.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00704795
CHEMBRIDGE-ZINC02223323