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


ENAMINE-ZINC06315415

 MMsINC code: MMs01661299
Type: Neutral
Formula: C17H23N3O
SMILES:   O=C(NC1CCCCCC1)Cn1c2c(nc1C)cccc2
InChI:   InChI=1/C17H23N3O/c1-13-18-15-10-6-7-11-16(15)20(13)12-17(21)19-14-8-4-2-3-5-9-14/h6-7,10-11,14H,2-5,8-9,12H2,1H3,(H,19,21)

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)=51.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.391 g/mol  logS: -3.84981  SlogP: 3.45012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897543  Sterimol/B1: 2.1614  Sterimol/B2: 2.73373  Sterimol/B3: 4.36893
  Sterimol/B4: 8.02659  Sterimol/L: 15.1912 
 
 Surface and Volume Properties
  Accessible surface: 545.384  Positive charged surface: 371.169  Negative charged surface: 174.215  Volume: 294.75
  Hydrophobic surface: 489.346  Hydrophilic surface: 56.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.