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


PUBCHEM-ZINC05544407

 MMsINC code: MMs03303097
Type: Neutral
Formula: C26H20N2O3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)\C=N\O)c1ccc(cc1)C
InChI:   InChI=1/C26H20N2O3/c1-15-10-12-16(13-11-15)28-24(29)22-21-17-6-2-4-8-19(17)26(14-27-31,23(22)25(28)30)20-9-5-3-7-18(20)21/h2-14,21-23,31H,1H3/b27-14+/t21-,22-,23-,26+/m0/s1

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)=197.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.457 g/mol  logS: -5.379  SlogP: 4.00582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214157  Sterimol/B1: 4.34057  Sterimol/B2: 4.85404  Sterimol/B3: 6.04809
  Sterimol/B4: 6.43323  Sterimol/L: 15.9592 
 
 Surface and Volume Properties
  Accessible surface: 640.768  Positive charged surface: 352.137  Negative charged surface: 288.631  Volume: 377.125
  Hydrophobic surface: 525.458  Hydrophilic surface: 115.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.