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


CHEMDIV-ZINC02748159

 MMsINC code: MMs00887487
Type: Neutral
Formula: C25H29N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1ccc(cc1C)C
InChI:   InChI=1/C25H29N3O2/c1-18-8-9-20(19(2)16-18)24-17-22(21-6-3-4-7-23(21)27-24)25(29)26-10-5-11-28-12-14-30-15-13-28/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,26,29)

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)=112.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.526 g/mol  logS: -5.85371  SlogP: 3.97074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375736  Sterimol/B1: 2.00197  Sterimol/B2: 3.20841  Sterimol/B3: 4.0664
  Sterimol/B4: 13.0473  Sterimol/L: 18.0075 
 
 Surface and Volume Properties
  Accessible surface: 725.533  Positive charged surface: 506.453  Negative charged surface: 210.081  Volume: 411.625
  Hydrophobic surface: 665.262  Hydrophilic surface: 60.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00887488
CHEMDIV-ZINC02748159