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


CHEMBRIDGE-ZINC01140490

 MMsINC code: MMs00669625
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCN(CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H27N3O3/c1-2-30-19-9-7-18(8-10-19)23-17-21(20-5-3-4-6-22(20)26-23)24(28)25-11-12-27-13-15-29-16-14-27/h3-10,17H,2,11-16H2,1H3,(H,25,28)

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)=127.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -5.08169  SlogP: 3.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174762  Sterimol/B1: 2.50846  Sterimol/B2: 3.07823  Sterimol/B3: 3.17596
  Sterimol/B4: 13.5602  Sterimol/L: 18.1415 
 
 Surface and Volume Properties
  Accessible surface: 732.085  Positive charged surface: 508.412  Negative charged surface: 212.021  Volume: 400.25
  Hydrophobic surface: 630.395  Hydrophilic surface: 101.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00669626
CHEMBRIDGE-ZINC01140490