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


ASINEX-ZINC00079447

 MMsINC code: MMs00070837
Type: Ionized
Formula: C17H29N6O2+
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)N1CC[NH+](CC1)CC)C
InChI:   InChI=1/C17H28N6O2/c1-5-21-8-10-22(11-9-21)16-18-14-13(23(16)7-6-12(2)3)15(24)19-17(25)20(14)4/h12H,5-11H2,1-4H3,(H,19,24,25)/p+1

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)=14.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.459 g/mol  logS: -3.23244  SlogP: 0.22  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115208  Sterimol/B1: 2.83685  Sterimol/B2: 3.25909  Sterimol/B3: 4.74262
  Sterimol/B4: 8.61006  Sterimol/L: 16.2358 
 
 Surface and Volume Properties
  Accessible surface: 600.037  Positive charged surface: 474.253  Negative charged surface: 125.784  Volume: 348.625
  Hydrophobic surface: 372.014  Hydrophilic surface: 228.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00070836
ASINEX-ZINC00079447