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


CHEMDIV-ZINC06917928

 MMsINC code: MMs01062096
Type: Ionized
Formula: C26H41N5O+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)C1CCCCC1)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C26H39N5O/c1-3-22-23(4-2)29-25-19-20(11-12-24(25)28-22)26(32)27-13-8-14-30-15-17-31(18-16-30)21-9-6-5-7-10-21/h11-12,19,21H,3-10,13-18H2,1-2H3,(H,27,32)/p+2

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)=125.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.648 g/mol  logS: -3.42928  SlogP: 0.99054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738907  Sterimol/B1: 2.54478  Sterimol/B2: 3.53956  Sterimol/B3: 6.69824
  Sterimol/B4: 9.96164  Sterimol/L: 19.2677 
 
 Surface and Volume Properties
  Accessible surface: 800.373  Positive charged surface: 640.763  Negative charged surface: 159.61  Volume: 472.125
  Hydrophobic surface: 665.525  Hydrophilic surface: 134.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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:


MMs01062095
CHEMDIV-ZINC06917928