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


CHEMBLOCK-ZINC04784072

 MMsINC code: MMs00579659
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C(=O)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)C[NH+]2CCCCC2)cc1)CC
InChI:   InChI=1/C24H29N3O4/c1-2-31-24(30)20-10-12-21(13-11-20)26-23(29)22(28)25-16-18-6-8-19(9-7-18)17-27-14-4-3-5-15-27/h6-13H,2-5,14-17H2,1H3,(H,25,28)(H,26,29)/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)=58.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -4.83759  SlogP: 2.2198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182749  Sterimol/B1: 3.05368  Sterimol/B2: 4.22579  Sterimol/B3: 4.30437
  Sterimol/B4: 4.76196  Sterimol/L: 26.7048 
 
 Surface and Volume Properties
  Accessible surface: 784.115  Positive charged surface: 544.979  Negative charged surface: 239.136  Volume: 424.75
  Hydrophobic surface: 600.654  Hydrophilic surface: 183.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00579658
CHEMBLOCK-ZINC04784072