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


NCID-ZINC01637743

 MMsINC code: MMs02280506
Type: Neutral
Formula: C22H20N2O5
SMILES:   Oc1c2c(C(=O)C=C(N3CCN(CC3)c3ccc(cc3)C(=O)C)C2=O)c(O)cc1
InChI:   InChI=1/C22H20N2O5/c1-13(25)14-2-4-15(5-3-14)23-8-10-24(11-9-23)16-12-19(28)20-17(26)6-7-18(27)21(20)22(16)29/h2-7,12,26-27H,8-11H2,1H3

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)=211.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -4.07176  SlogP: 2.3855  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0329036  Sterimol/B1: 2.58726  Sterimol/B2: 3.36924  Sterimol/B3: 4.40073
  Sterimol/B4: 5.74753  Sterimol/L: 19.9688 
 
 Surface and Volume Properties
  Accessible surface: 628.681  Positive charged surface: 397.159  Negative charged surface: 231.522  Volume: 357.625
  Hydrophobic surface: 417.167  Hydrophilic surface: 211.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.