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


PUBCHEM-ZINC06762168

 MMsINC code: MMs03855508
Type: Neutral
Formula: C19H22N4O3
SMILES:   o1cccc1-c1nc(n(n1)C(=O)CC(C)C)NCc1ccc(OC)cc1
InChI:   InChI=1/C19H22N4O3/c1-13(2)11-17(24)23-19(21-18(22-23)16-5-4-10-26-16)20-12-14-6-8-15(25-3)9-7-14/h4-10,13H,11-12H2,1-3H3,(H,20,21,22)

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)=86.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -5.97386  SlogP: 4.1115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055854  Sterimol/B1: 2.3721  Sterimol/B2: 3.10474  Sterimol/B3: 5.02442
  Sterimol/B4: 11.6216  Sterimol/L: 18.1964 
 
 Surface and Volume Properties
  Accessible surface: 662.49  Positive charged surface: 438.346  Negative charged surface: 224.144  Volume: 344.875
  Hydrophobic surface: 530.058  Hydrophilic surface: 132.432
 
 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.