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


CHEMBRIDGE-ZINC02916885

 MMsINC code: MMs00741216
Type: Ionized
Formula: C26H20N3O4-
SMILES:   O=C(N\C(=C\C=C\c1ccccc1)\C(=O)N\N=C\c1ccc(cc1)C(=O)[O-])c1cc
ccc1
InChI:   InChI=1/C26H21N3O4/c30-24(21-11-5-2-6-12-21)28-23(13-7-10-19-8-3-1-4-9-19)25(31)29-27-18-20-14-16-22(17-15-20)26(32)33/h1-18H,(H,28,30)(H,29,31)(H,32,33)/p-1/b10-7+,23-13+,27-18+

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)=123.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.463 g/mol  logS: -7.09911  SlogP: 2.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041359  Sterimol/B1: 2.54145  Sterimol/B2: 3.41915  Sterimol/B3: 3.90616
  Sterimol/B4: 15.6963  Sterimol/L: 18.9189 
 
 Surface and Volume Properties
  Accessible surface: 787.725  Positive charged surface: 391.244  Negative charged surface: 396.481  Volume: 422.875
  Hydrophobic surface: 605.124  Hydrophilic surface: 182.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00741215
CHEMBRIDGE-ZINC02916885