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


COMGENEX-ZINC06722000

 MMsINC code: MMs01192661
Type: Ionized
Formula: C23H18FN4O3-
SMILES:   Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1Cc1ccncc1)C(=O)[O-]
InChI:   InChI=1/C23H19FN4O3/c24-18-3-1-2-16(12-18)22(29)26-11-8-21-27-19-13-17(23(30)31)4-5-20(19)28(21)14-15-6-9-25-10-7-15/h1-7,9-10,12-13H,8,11,14H2,(H,26,29)(H,30,31)/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)=62.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.42 g/mol  logS: -4.5405  SlogP: 2.22107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681857  Sterimol/B1: 2.57524  Sterimol/B2: 4.73333  Sterimol/B3: 4.83157
  Sterimol/B4: 6.49597  Sterimol/L: 19.6365 
 
 Surface and Volume Properties
  Accessible surface: 662.991  Positive charged surface: 378.756  Negative charged surface: 284.235  Volume: 383.375
  Hydrophobic surface: 497.306  Hydrophilic surface: 165.685
 
 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:


MMs01192660
COMGENEX-ZINC06722000