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


ENAMINE-ZINC05902046

 MMsINC code: MMs01644935
Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(NCCCn1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H17N3O/c21-17(19-8-3-10-20-11-9-18-13-20)16-7-6-14-4-1-2-5-15(14)12-16/h1-2,4-7,9,11-13H,3,8,10H2,(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)=46.7339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.90323  SlogP: 3.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221257  Sterimol/B1: 3.2578  Sterimol/B2: 3.49854  Sterimol/B3: 3.71329
  Sterimol/B4: 5.09361  Sterimol/L: 18.2819 
 
 Surface and Volume Properties
  Accessible surface: 550.457  Positive charged surface: 350.639  Negative charged surface: 188.747  Volume: 281.5
  Hydrophobic surface: 470.576  Hydrophilic surface: 79.881
 
 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.