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


ENAMINE-ZINC06652121

 MMsINC code: MMs01692700
Type: Neutral
Formula: C17H24N4O2
SMILES:   O=C(NC(C)C)CN(C(=O)Cn1c2c(nc1C)cccc2)CC
InChI:   InChI=1/C17H24N4O2/c1-5-20(10-16(22)18-12(2)3)17(23)11-21-13(4)19-14-8-6-7-9-15(14)21/h6-9,12H,5,10-11H2,1-4H3,(H,18,22)

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)=52.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.405 g/mol  logS: -2.91166  SlogP: 1.98422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126762  Sterimol/B1: 2.27835  Sterimol/B2: 4.26308  Sterimol/B3: 4.37174
  Sterimol/B4: 8.36459  Sterimol/L: 16.3713 
 
 Surface and Volume Properties
  Accessible surface: 594.213  Positive charged surface: 392.173  Negative charged surface: 202.04  Volume: 323.375
  Hydrophobic surface: 452.008  Hydrophilic surface: 142.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.