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


AURORAFEINCHEMIE-ZINC02359065

 MMsINC code: MMs00452707
Type: Neutral
Formula: C21H28N4O3
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(=O)N\N=C\c1cc2c(nccc2)cc1
InChI:   InChI=1/C21H28N4O3/c1-6-14(2)18(24-20(27)28-21(3,4)5)19(26)25-23-13-15-9-10-17-16(12-15)8-7-11-22-17/h7-14,18H,6H2,1-5H3,(H,24,27)(H,25,26)/b23-13+/t14-,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)=105.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.48 g/mol  logS: -4.83578  SlogP: 3.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441502  Sterimol/B1: 1.969  Sterimol/B2: 2.53278  Sterimol/B3: 4.78169
  Sterimol/B4: 8.25744  Sterimol/L: 21.3221 
 
 Surface and Volume Properties
  Accessible surface: 694.29  Positive charged surface: 458.055  Negative charged surface: 230.699  Volume: 386.5
  Hydrophobic surface: 491.023  Hydrophilic surface: 203.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.