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


CHEMDIV-ZINC00081035

 MMsINC code: MMs00831223
Type: Neutral
Formula: C19H21N3O3
SMILES:   O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1nc(ccc1)C
InChI:   InChI=1/C19H21N3O3/c1-14-7-5-11-17(20-14)21-18(23)16-10-6-12-22(16)19(24)25-13-15-8-3-2-4-9-15/h2-5,7-9,11,16H,6,10,12-13H2,1H3,(H,20,21,23)/t16-/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)=59.2763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -3.41716  SlogP: 3.39612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067878  Sterimol/B1: 2.22091  Sterimol/B2: 2.63972  Sterimol/B3: 4.7581
  Sterimol/B4: 9.11973  Sterimol/L: 18.1631 
 
 Surface and Volume Properties
  Accessible surface: 645.414  Positive charged surface: 418.45  Negative charged surface: 226.964  Volume: 330.125
  Hydrophobic surface: 570.6  Hydrophilic surface: 74.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.