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


COMGENEX-ZINC05073272

 MMsINC code: MMs01172661
Type: Neutral
Formula: C20H22FN3O
SMILES:   Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C(NCCCC)C)cc1
InChI:   InChI=1/C20H22FN3O/c1-3-4-13-22-14(2)19-23-18-8-6-5-7-17(18)20(25)24(19)16-11-9-15(21)10-12-16/h5-12,14,22H,3-4,13H2,1-2H3/t14-/m0/s1

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)=85.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.414 g/mol  logS: -5.34265  SlogP: 4.2943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117085  Sterimol/B1: 3.13539  Sterimol/B2: 4.73744  Sterimol/B3: 4.98191
  Sterimol/B4: 9.13958  Sterimol/L: 15.9871 
 
 Surface and Volume Properties
  Accessible surface: 611.438  Positive charged surface: 378.3  Negative charged surface: 233.138  Volume: 336.625
  Hydrophobic surface: 520.888  Hydrophilic surface: 90.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01172662
COMGENEX-ZINC05073272