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


COMGENEX-ZINC06683031

 MMsINC code: MMs01181187
Type: Neutral
Formula: C20H26ClN4O3+
SMILES:   Clc1cn(nc1CN(C(=O)c1cc2CCOc2cc1)CC[NH+]1CCOCC1)C
InChI:   InChI=1/C20H25ClN4O3/c1-23-13-17(21)18(22-23)14-25(6-5-24-7-10-27-11-8-24)20(26)16-2-3-19-15(12-16)4-9-28-19/h2-3,12-13H,4-11,14H2,1H3/p+1

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)=96.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.906 g/mol  logS: -2.80941  SlogP: 1.19147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177855  Sterimol/B1: 2.55339  Sterimol/B2: 5.33701  Sterimol/B3: 5.66232
  Sterimol/B4: 8.53417  Sterimol/L: 15.7585 
 
 Surface and Volume Properties
  Accessible surface: 654.773  Positive charged surface: 479.267  Negative charged surface: 175.506  Volume: 382.5
  Hydrophobic surface: 549.002  Hydrophilic surface: 105.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01181188
COMGENEX-ZINC06683031