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


COMGENEX-ZINC00152869

 MMsINC code: MMs01120533
Type: Neutral
Formula: C17H21N3O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCCCC3)c2C)cc1
InChI:   InChI=1/C17H21N3O2/c1-13-16(17(21)19-10-4-3-5-11-19)12-18-20(13)14-6-8-15(22-2)9-7-14/h6-9,12H,3-5,10-11H2,1-2H3

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)=82.2298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.374 g/mol  logS: -2.69685  SlogP: 2.81542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494649  Sterimol/B1: 2.40351  Sterimol/B2: 2.56655  Sterimol/B3: 4.57573
  Sterimol/B4: 6.25144  Sterimol/L: 17.6471 
 
 Surface and Volume Properties
  Accessible surface: 547.042  Positive charged surface: 395.559  Negative charged surface: 151.483  Volume: 296.125
  Hydrophobic surface: 489.745  Hydrophilic surface: 57.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.