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


CHEMDIV-ZINC04760802

 MMsINC code: MMs00948326
Type: Neutral
Formula: C24H28N4O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1c2c(cccc2)c(nc1)Nc1ccccc1OC
InChI:   InChI=1/C24H28N4O3/c1-30-22-10-5-4-9-21(22)27-23-19-8-3-2-7-18(19)20(17-26-23)24(29)25-11-6-12-28-13-15-31-16-14-28/h2-5,7-10,17H,6,11-16H2,1H3,(H,25,29)(H,26,27)

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)=145.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.513 g/mol  logS: -4.52385  SlogP: 3.4391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220371  Sterimol/B1: 2.2346  Sterimol/B2: 4.48157  Sterimol/B3: 4.74728
  Sterimol/B4: 9.03093  Sterimol/L: 21.3934 
 
 Surface and Volume Properties
  Accessible surface: 743.056  Positive charged surface: 558.507  Negative charged surface: 173.756  Volume: 410.75
  Hydrophobic surface: 667.583  Hydrophilic surface: 75.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00948327
CHEMDIV-ZINC04760802