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


COMGENEX-ZINC06723822

 MMsINC code: MMs01194564
Type: Neutral
Formula: C21H26FN3O
SMILES:   Fc1ccc(cc1)Cn1ccnc1CN(C(=O)C1CC1)C1CCCCC1
InChI:   InChI=1/C21H26FN3O/c22-18-10-6-16(7-11-18)14-24-13-12-23-20(24)15-25(21(26)17-8-9-17)19-4-2-1-3-5-19/h6-7,10-13,17,19H,1-5,8-9,14-15H2

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)=63.9469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.457 g/mol  logS: -3.59795  SlogP: 4.6746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313951  Sterimol/B1: 4.84508  Sterimol/B2: 5.22877  Sterimol/B3: 6.03334
  Sterimol/B4: 6.73367  Sterimol/L: 13.3519 
 
 Surface and Volume Properties
  Accessible surface: 606.763  Positive charged surface: 397.896  Negative charged surface: 208.868  Volume: 355.5
  Hydrophobic surface: 519.594  Hydrophilic surface: 87.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.