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


ASINEX-ZINC00882245

 MMsINC code: MMs00206444
Type: Neutral
Formula: C19H22N2O5
SMILES:   O1CCN(CC1)C(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1
InChI:   InChI=1/C19H22N2O5/c22-17(15-3-1-2-4-16(15)19(24)25)20-14-7-5-13(6-8-14)18(23)21-9-11-26-12-10-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,22)(H,24,25)/t15-,16-/m0/s1

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)=114.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -1.84589  SlogP: 1.7645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375446  Sterimol/B1: 2.4276  Sterimol/B2: 3.99898  Sterimol/B3: 4.35055
  Sterimol/B4: 5.69991  Sterimol/L: 18.5719 
 
 Surface and Volume Properties
  Accessible surface: 598.635  Positive charged surface: 419.575  Negative charged surface: 179.06  Volume: 330.25
  Hydrophobic surface: 420.673  Hydrophilic surface: 177.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00206445
ASINEX-ZINC00882245