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


CHEMBRIDGE-ZINC02847358

 MMsINC code: MMs00726391
Type: Neutral
Formula: C20H28N2O3
SMILES:   Oc1ccccc1C(=O)NNC(CC(=O)C1C(CC=CC1C)(C)C)C
InChI:   InChI=1/C20H28N2O3/c1-13-8-7-11-20(3,4)18(13)17(24)12-14(2)21-22-19(25)15-9-5-6-10-16(15)23/h5-10,13-14,18,21,23H,11-12H2,1-4H3,(H,22,25)/t13-,14-,18+/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)=121.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -3.64269  SlogP: 3.2127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1602  Sterimol/B1: 2.49901  Sterimol/B2: 3.59814  Sterimol/B3: 4.98251
  Sterimol/B4: 8.02412  Sterimol/L: 15.204 
 
 Surface and Volume Properties
  Accessible surface: 594.583  Positive charged surface: 389.848  Negative charged surface: 204.735  Volume: 349.5
  Hydrophobic surface: 417.3  Hydrophilic surface: 177.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.