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


CHEMDIV-ZINC06805288

 MMsINC code: MMs01032506
Type: Neutral
Formula: C21H21N3O2
SMILES:   O1Cc2c(n(nc2)CC(=O)N(C)c2cc(C)c(cc2)C)-c2c1cccc2
InChI:   InChI=1/C21H21N3O2/c1-14-8-9-17(10-15(14)2)23(3)20(25)12-24-21-16(11-22-24)13-26-19-7-5-4-6-18(19)21/h4-11H,12-13H2,1-3H3

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)=124.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.12117  SlogP: 4.25514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141586  Sterimol/B1: 2.43309  Sterimol/B2: 5.08983  Sterimol/B3: 5.85351
  Sterimol/B4: 6.37164  Sterimol/L: 15.4408 
 
 Surface and Volume Properties
  Accessible surface: 598.22  Positive charged surface: 400.516  Negative charged surface: 197.704  Volume: 341.25
  Hydrophobic surface: 533.15  Hydrophilic surface: 65.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.