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


IBS-ZINC02238651

 MMsINC code: MMs01812585
Type: Neutral
Formula: C21H21N3O3
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1onc(n1)-c1cc(ccc1)C
InChI:   InChI=1/C21H21N3O3/c1-14-6-4-7-15(12-14)19-23-21(27-24-19)18-10-3-2-9-17(18)20(25)22-13-16-8-5-11-26-16/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,22,25)/t16-/m1/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)=103.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -7.35264  SlogP: 3.62082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038392  Sterimol/B1: 2.1424  Sterimol/B2: 2.43579  Sterimol/B3: 4.45055
  Sterimol/B4: 10.4223  Sterimol/L: 18.0018 
 
 Surface and Volume Properties
  Accessible surface: 655.869  Positive charged surface: 419.011  Negative charged surface: 236.858  Volume: 346.75
  Hydrophobic surface: 578.77  Hydrophilic surface: 77.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.