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


ENAMINE-ZINC06084841

 MMsINC code: MMs01654314
Type: Neutral
Formula: C21H24N4O3
SMILES:   O(CC(=O)NC(C)(C)C)C(=O)/C(=C/c1c(n(nc1C)-c1ccccc1)C)/C#N
InChI:   InChI=1/C21H24N4O3/c1-14-18(15(2)25(24-14)17-9-7-6-8-10-17)11-16(12-22)20(27)28-13-19(26)23-21(3,4)5/h6-11H,13H2,1-5H3,(H,23,26)/b16-11+

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)=109.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.448 g/mol  logS: -4.59428  SlogP: 2.85402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387915  Sterimol/B1: 2.13661  Sterimol/B2: 2.22441  Sterimol/B3: 5.55653
  Sterimol/B4: 6.43523  Sterimol/L: 21.7709 
 
 Surface and Volume Properties
  Accessible surface: 690.016  Positive charged surface: 412.832  Negative charged surface: 277.184  Volume: 374
  Hydrophobic surface: 495.007  Hydrophilic surface: 195.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.