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


PUBCHEM-ZINC04139279

 MMsINC code: MMs03093590
Type: Neutral
Formula: C18H21N3O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C18H21N3O3/c1-2-13-5-7-15(8-6-13)21-17(22)10-16(18(23)24)20-12-14-4-3-9-19-11-14/h3-9,11,16,20H,2,10,12H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

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)=74.9759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -2.73057  SlogP: 2.48197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639062  Sterimol/B1: 3.60244  Sterimol/B2: 3.69588  Sterimol/B3: 4.65647
  Sterimol/B4: 7.75218  Sterimol/L: 15.0598 
 
 Surface and Volume Properties
  Accessible surface: 609.458  Positive charged surface: 417.731  Negative charged surface: 191.728  Volume: 320.875
  Hydrophobic surface: 441.404  Hydrophilic surface: 168.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.