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


IBS-ZINC05343869

 MMsINC code: MMs01940852
Type: Neutral
Formula: C19H19N3O2
SMILES:   Oc1ccc(cc1-c1n[nH]c(c1)C(=O)NCc1ccc(cc1)C)C
InChI:   InChI=1/C19H19N3O2/c1-12-3-6-14(7-4-12)11-20-19(24)17-10-16(21-22-17)15-9-13(2)5-8-18(15)23/h3-10,23H,11H2,1-2H3,(H,20,24)(H,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)=58.7971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.38 g/mol  logS: -4.86894  SlogP: 3.59554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252446  Sterimol/B1: 2.94014  Sterimol/B2: 3.58517  Sterimol/B3: 3.69675
  Sterimol/B4: 6.27808  Sterimol/L: 19.5841 
 
 Surface and Volume Properties
  Accessible surface: 613.189  Positive charged surface: 363.691  Negative charged surface: 249.498  Volume: 317.125
  Hydrophobic surface: 461.38  Hydrophilic surface: 151.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.