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


ENAMINE-ZINC06558846

MMsINC code: MMs01673714

Type: Neutral
Formula: C20H20N4O3
SMILES:   O(C)c1ccc(cc1)-c1nc2N(CC(C)C)C(=O)N(C)C(=O)c2cc1C#N
InChI:   InChI=1/C20H20N4O3/c1-12(2)11-24-18-16(19(25)23(3)20(24)26)9-14(10-21)17(22-18)13-5-7-15(27-4)8-6-13/h5-9,12H,11H2,1-4H3

Download   format file 
Drug Similarity  |  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)=68.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.405 g/mol  logS: -4.30628  SlogP: 3.29688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042155  Sterimol/B1: 2.1086  Sterimol/B2: 3.04318  Sterimol/B3: 3.71132
  Sterimol/B4: 9.73764  Sterimol/L: 17.0655 
 
 Surface and Volume Properties
  Accessible surface: 593.784  Positive charged surface: 396.055  Negative charged surface: 194.284  Volume: 343.75
  Hydrophobic surface: 416.379  Hydrophilic surface: 177.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.