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


CHEMBRIDGE-ZINC04881496

 MMsINC code: MMs00808431
Type: Ionized
Formula: C21H18N3O5-
SMILES:   O=C1N(c2cc(ccc2N2CCCCC2)C(=O)N)C(=O)c2c1cc(cc2)C(=O)[O-]
InChI:   InChI=1/C21H19N3O5/c22-18(25)12-5-7-16(23-8-2-1-3-9-23)17(11-12)24-19(26)14-6-4-13(21(28)29)10-15(14)20(24)27/h4-7,10-11H,1-3,8-9H2,(H2,22,25)(H,28,29)/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)=90.8766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.391 g/mol  logS: -4.92212  SlogP: 0.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953618  Sterimol/B1: 2.96212  Sterimol/B2: 3.26536  Sterimol/B3: 4.04582
  Sterimol/B4: 8.68427  Sterimol/L: 16.4795 
 
 Surface and Volume Properties
  Accessible surface: 602.444  Positive charged surface: 347.277  Negative charged surface: 255.167  Volume: 352.375
  Hydrophobic surface: 344.408  Hydrophilic surface: 258.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  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:


MMs00808430
CHEMBRIDGE-ZINC04881496