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


IBS-ZINC05207756

 MMsINC code: MMs01930655
Type: Ionized
Formula: C24H28N7+
SMILES:   [NH+](CCCn1c2nc3c(nc2c(-c2[nH]c4c(n2)cccc4)c1N)cccc3)(CC)CC
InChI:   InChI=1/C24H27N7/c1-3-30(4-2)14-9-15-31-22(25)20(23-27-17-11-6-7-12-18(17)28-23)21-24(31)29-19-13-8-5-10-16(19)26-21/h5-8,10-13H,3-4,9,14-15,25H2,1-2H3,(H,27,28)/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)=72.8181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.537 g/mol  logS: -6.4136  SlogP: 3.2912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516601  Sterimol/B1: 2.11645  Sterimol/B2: 5.86323  Sterimol/B3: 6.34593
  Sterimol/B4: 7.56074  Sterimol/L: 18.5805 
 
 Surface and Volume Properties
  Accessible surface: 732.772  Positive charged surface: 496.534  Negative charged surface: 236.238  Volume: 417.75
  Hydrophobic surface: 574.328  Hydrophilic surface: 158.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs01930653
IBS-ZINC05207756