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


PUBCHEM-ZINC03262779

 MMsINC code: MMs03010210
Type: Ionized
Formula: C26H18N3O3-
SMILES:   O=C([O-])c1cc(NC(=O)\C(=C/c2c3c(n(c2)Cc2ccccc2)cccc3)\C#N)cc
c1
InChI:   InChI=1/C26H19N3O3/c27-15-20(25(30)28-22-10-6-9-19(14-22)26(31)32)13-21-17-29(16-18-7-2-1-3-8-18)24-12-5-4-11-23(21)24/h1-14,17H,16H2,(H,28,30)(H,31,32)/p-1/b20-13-

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)=81.3193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.448 g/mol  logS: -6.42931  SlogP: 3.86518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150611  Sterimol/B1: 2.19896  Sterimol/B2: 2.90218  Sterimol/B3: 6.41593
  Sterimol/B4: 10.9781  Sterimol/L: 15.6215 
 
 Surface and Volume Properties
  Accessible surface: 707.444  Positive charged surface: 325.366  Negative charged surface: 376.679  Volume: 406.625
  Hydrophobic surface: 493.835  Hydrophilic surface: 213.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03010209
PUBCHEM-ZINC03262779