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


IBS-ZINC02447559

 MMsINC code: MMs01867399
Type: Ionized
Formula: C24H28N3O4+
SMILES:   O(CC)c1cc2c([nH]c(C(OCC)=O)c2NC(=O)C[NH+]2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C24H27N3O4/c1-3-30-18-9-10-20-19(13-18)22(23(25-20)24(29)31-4-2)26-21(28)15-27-12-11-16-7-5-6-8-17(16)14-27/h5-10,13,25H,3-4,11-12,14-15H2,1-2H3,(H,26,28)/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)=64.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -4.94159  SlogP: 2.58937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717371  Sterimol/B1: 2.49003  Sterimol/B2: 3.93664  Sterimol/B3: 5.06998
  Sterimol/B4: 13.8775  Sterimol/L: 18.5586 
 
 Surface and Volume Properties
  Accessible surface: 759.275  Positive charged surface: 522.625  Negative charged surface: 231.366  Volume: 415.625
  Hydrophobic surface: 609.763  Hydrophilic surface: 149.512
 
 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:


MMs01867398
IBS-ZINC02447559