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


CHEMDIV-ZINC06784987

 MMsINC code: MMs01023053
Type: Neutral
Formula: C24H22N4O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(=O)C=1C=CC=2N(C=1)C(=O)c1c(N=2)cccc1
InChI:   InChI=1/C24H22N4O3/c1-31-21-9-5-4-8-20(21)26-12-14-27(15-13-26)23(29)17-10-11-22-25-19-7-3-2-6-18(19)24(30)28(22)16-17/h2-11,16H,12-15H2,1H3

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)=176.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -5.00983  SlogP: 2.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0952987  Sterimol/B1: 2.23455  Sterimol/B2: 4.01079  Sterimol/B3: 4.83164
  Sterimol/B4: 7.73672  Sterimol/L: 19.0209 
 
 Surface and Volume Properties
  Accessible surface: 680.983  Positive charged surface: 446.607  Negative charged surface: 234.376  Volume: 392.875
  Hydrophobic surface: 578.112  Hydrophilic surface: 102.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.