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


PUBCHEM-ZINC06625814

 MMsINC code: MMs03827990
Type: Neutral
Formula: C21H21N3O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C21H21N3O3/c1-14(15-6-3-2-4-7-15)20(26)24-19(13-25)21(27)23-17-9-10-18-16(12-17)8-5-11-22-18/h2-12,14,19,25H,13H2,1H3,(H,23,27)(H,24,26)/t14-,19-/m1/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)=110.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.17668  SlogP: 2.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443226  Sterimol/B1: 2.06898  Sterimol/B2: 5.00611  Sterimol/B3: 5.15881
  Sterimol/B4: 5.43667  Sterimol/L: 19.7943 
 
 Surface and Volume Properties
  Accessible surface: 653.367  Positive charged surface: 404.647  Negative charged surface: 243.331  Volume: 350.25
  Hydrophobic surface: 506.418  Hydrophilic surface: 146.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.