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


CHEMDIV-ZINC06876642

 MMsINC code: MMs01051710
Type: Ionized
Formula: C21H24N3O4+
SMILES:   o1cccc1-c1onc(c1)COCC(=O)N1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O4/c25-21(16-26-15-18-13-20(28-22-18)19-7-4-12-27-19)24-10-8-23(9-11-24)14-17-5-2-1-3-6-17/h1-7,12-13H,8-11,14-16H2/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)=80.4346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -4.1198  SlogP: 1.9113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264092  Sterimol/B1: 2.90912  Sterimol/B2: 3.22678  Sterimol/B3: 3.87657
  Sterimol/B4: 6.25014  Sterimol/L: 22.9698 
 
 Surface and Volume Properties
  Accessible surface: 698.555  Positive charged surface: 446.804  Negative charged surface: 251.752  Volume: 372.125
  Hydrophobic surface: 594.274  Hydrophilic surface: 104.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01051709
CHEMDIV-ZINC06876642