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


CHEMDIV-ZINC06738016

 MMsINC code: MMs01006299
Type: Ionized
Formula: C24H29N4O3+
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CC[NH+](CC1)CCC
InChI:   InChI=1/C24H28N4O3/c1-3-9-27-10-12-28(13-11-27)19-15-18(25-8-14-30-2)20-21-22(19)26-31-24(21)17-7-5-4-6-16(17)23(20)29/h4-7,15,25H,3,8-14H2,1-2H3/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)=152.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.521 g/mol  logS: -5.11823  SlogP: 2.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370324  Sterimol/B1: 2.23819  Sterimol/B2: 4.91627  Sterimol/B3: 7.173
  Sterimol/B4: 7.81921  Sterimol/L: 18.8116 
 
 Surface and Volume Properties
  Accessible surface: 723.575  Positive charged surface: 552.419  Negative charged surface: 165.161  Volume: 414.75
  Hydrophobic surface: 599.494  Hydrophilic surface: 124.081
 
 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:


MMs01006298
CHEMDIV-ZINC06738016