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


ENAMINE-ZINC04934184

 MMsINC code: MMs01566701
Type: Neutral
Formula: C22H18N4O4
SMILES:   OC(=O)c1cc(N\N=C\c2ccc(cc2)\C=N\Nc2cc(ccc2)C(O)=O)ccc1
InChI:   InChI=1/C22H18N4O4/c27-21(28)17-3-1-5-19(11-17)25-23-13-15-7-9-16(10-8-15)14-24-26-20-6-2-4-18(12-20)22(29)30/h1-14,25-26H,(H,27,28)(H,29,30)/b23-13+,24-14+

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)=106.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -4.56774  SlogP: 3.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.26305e-07  Sterimol/B1: 2.10127  Sterimol/B2: 2.10496  Sterimol/B3: 2.43537
  Sterimol/B4: 8.37042  Sterimol/L: 24.1983 
 
 Surface and Volume Properties
  Accessible surface: 702.963  Positive charged surface: 393.579  Negative charged surface: 309.384  Volume: 373.125
  Hydrophobic surface: 430.192  Hydrophilic surface: 272.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01566702
ENAMINE-ZINC04934184