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


ASINEX-ZINC04190693

 MMsINC code: MMs00316800
Type: Ionized
Formula: C18H26N5O2+
SMILES:   O1CC[NH+](CC1)C(c1ccc(O)cc1)c1nnnn1C1CCCCC1
InChI:   InChI=1/C18H25N5O2/c24-16-8-6-14(7-9-16)17(22-10-12-25-13-11-22)18-19-20-21-23(18)15-4-2-1-3-5-15/h6-9,15,17,24H,1-5,10-13H2/p+1/t17-/m1/s1

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)=53.9814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -2.07692  SlogP: 1.0794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154837  Sterimol/B1: 3.71951  Sterimol/B2: 4.69099  Sterimol/B3: 5.08557
  Sterimol/B4: 6.99222  Sterimol/L: 14.0845 
 
 Surface and Volume Properties
  Accessible surface: 573.873  Positive charged surface: 414.813  Negative charged surface: 126.363  Volume: 339.875
  Hydrophobic surface: 473.386  Hydrophilic surface: 100.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00316799
ASINEX-ZINC04190693