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


ENAMINE-ZINC03525731

 MMsINC code: MMs01491497
Type: Neutral
Formula: C17H20N4O3
SMILES:   O(C(=O)c1nccnc1N)CC(=O)N(Cc1ccccc1)C(C)C
InChI:   InChI=1/C17H20N4O3/c1-12(2)21(10-13-6-4-3-5-7-13)14(22)11-24-17(23)15-16(18)20-9-8-19-15/h3-9,12H,10-11H2,1-2H3,(H2,18,20)

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)=118.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.372 g/mol  logS: -1.92429  SlogP: 1.9192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670444  Sterimol/B1: 2.1458  Sterimol/B2: 3.74658  Sterimol/B3: 5.05207
  Sterimol/B4: 7.39432  Sterimol/L: 16.3089 
 
 Surface and Volume Properties
  Accessible surface: 586.365  Positive charged surface: 402.136  Negative charged surface: 184.229  Volume: 315.125
  Hydrophobic surface: 384.954  Hydrophilic surface: 201.411
 
 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.