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


NCID-ZINC01639765

 MMsINC code: MMs02281932
Type: Neutral
Formula: C22H18N2O4
SMILES:   O1CCN(CC1)C(=O)c1c2n3c(cccc3cc2-c2ccccc2)c1C(O)=O
InChI:   InChI=1/C22H18N2O4/c25-21(23-9-11-28-12-10-23)19-18(22(26)27)17-8-4-7-15-13-16(20(19)24(15)17)14-5-2-1-3-6-14/h1-8,13H,9-12H2,(H,26,27)

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)=224.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.396 g/mol  logS: -5.15019  SlogP: 3.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212914  Sterimol/B1: 2.52833  Sterimol/B2: 3.82786  Sterimol/B3: 4.90022
  Sterimol/B4: 11.0762  Sterimol/L: 12.2476 
 
 Surface and Volume Properties
  Accessible surface: 593.504  Positive charged surface: 361.077  Negative charged surface: 232.428  Volume: 346.5
  Hydrophobic surface: 485.671  Hydrophilic surface: 107.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02281933
NCID-ZINC01639765