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


ENAMINE-ZINC02625737

 MMsINC code: MMs01258581
Type: Neutral
Formula: C17H20N4O3
SMILES:   o1c(nnc1CN1C(=O)C(NC1=O)(CC(C)C)C)-c1ccccc1
InChI:   InChI=1/C17H20N4O3/c1-11(2)9-17(3)15(22)21(16(23)18-17)10-13-19-20-14(24-13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,18,23)/t17-/m1/s1

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)=58.2407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -5.48787  SlogP: 2.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885261  Sterimol/B1: 3.00295  Sterimol/B2: 4.14151  Sterimol/B3: 4.57498
  Sterimol/B4: 4.63161  Sterimol/L: 17.1774 
 
 Surface and Volume Properties
  Accessible surface: 580.277  Positive charged surface: 339.105  Negative charged surface: 241.172  Volume: 311.75
  Hydrophobic surface: 387.12  Hydrophilic surface: 193.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.