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


IBS-ZINC04087900

 MMsINC code: MMs01879866
Type: Ionized
Formula: C21H20N3O5-
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(=O)[O-])C)C(=O)N(c2c1cccc2)C
InChI:   InChI=1/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/p-1/t13-,17+/m1/s1

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)=61.0571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.407 g/mol  logS: -4.31136  SlogP: 0.56447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237984  Sterimol/B1: 2.99875  Sterimol/B2: 3.82243  Sterimol/B3: 5.57576
  Sterimol/B4: 8.48779  Sterimol/L: 15.4789 
 
 Surface and Volume Properties
  Accessible surface: 627.479  Positive charged surface: 361.222  Negative charged surface: 266.257  Volume: 366.125
  Hydrophobic surface: 467.221  Hydrophilic surface: 160.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01879865
IBS-ZINC04087900