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


CHEMDIV-ZINC06868675

 MMsINC code: MMs01049750
Type: Neutral
Formula: C25H33FN4O
SMILES:   Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N1CCN(CC1)C1CCCCC1
InChI:   InChI=1/C25H33FN4O/c26-20-9-7-8-19(18-20)24-27-23(22-12-5-2-6-13-30(22)24)25(31)29-16-14-28(15-17-29)21-10-3-1-4-11-21/h7-9,18,21H,1-6,10-17H2

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)=132.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.564 g/mol  logS: -5.51678  SlogP: 4.77247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683644  Sterimol/B1: 3.34669  Sterimol/B2: 3.68026  Sterimol/B3: 4.56517
  Sterimol/B4: 9.59457  Sterimol/L: 17.0593 
 
 Surface and Volume Properties
  Accessible surface: 691.935  Positive charged surface: 511.036  Negative charged surface: 180.899  Volume: 416.875
  Hydrophobic surface: 659.584  Hydrophilic surface: 32.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01049751
CHEMDIV-ZINC06868675