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


CHEMDIV-ZINC04911001

 MMsINC code: MMs00964601
Type: Neutral
Formula: C24H28N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C
InChI:   InChI=1/C24H28N4O2/c1-17-7-8-18(2)22(15-17)27-23-16-20(19-5-3-4-6-21(19)26-23)24(29)25-9-10-28-11-13-30-14-12-28/h3-8,15-16H,9-14H2,1-2H3,(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)=129.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.514 g/mol  logS: -4.87489  SlogP: 3.65724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280398  Sterimol/B1: 2.23763  Sterimol/B2: 4.54672  Sterimol/B3: 6.32771
  Sterimol/B4: 6.95287  Sterimol/L: 19.5854 
 
 Surface and Volume Properties
  Accessible surface: 716.15  Positive charged surface: 501.717  Negative charged surface: 209.847  Volume: 402
  Hydrophobic surface: 641.268  Hydrophilic surface: 74.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00964602
CHEMDIV-ZINC04911001