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


COMGENEX-ZINC04509574

 MMsINC code: MMs01143481
Type: Neutral
Formula: C20H27FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NC(C(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H27FN4OS/c1-13(2)14(3)22-19(26)16-8-10-25(11-9-16)20-23-18(24-27-20)12-15-4-6-17(21)7-5-15/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,26)/t14-/m1/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)=96.6374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -4.71962  SlogP: 3.64507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546733  Sterimol/B1: 3.68001  Sterimol/B2: 3.87046  Sterimol/B3: 4.19912
  Sterimol/B4: 6.43578  Sterimol/L: 18.896 
 
 Surface and Volume Properties
  Accessible surface: 678.543  Positive charged surface: 465.643  Negative charged surface: 212.9  Volume: 375.375
  Hydrophobic surface: 546.538  Hydrophilic surface: 132.005
 
 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: no related molecules available.