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


CHEMDIV-ZINC06940129

 MMsINC code: MMs01065901
Type: Neutral
Formula: C22H26FN5O
SMILES:   Fc1ccc(-n2nc(C)c(C(=O)NCC3N(CCC3)CC)c2-n2cccc2)cc1
InChI:   InChI=1/C22H26FN5O/c1-3-26-14-6-7-19(26)15-24-21(29)20-16(2)25-28(18-10-8-17(23)9-11-18)22(20)27-12-4-5-13-27/h4-5,8-13,19H,3,6-7,14-15H2,1-2H3,(H,24,29)/t19-/m0/s1

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)=89.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.482 g/mol  logS: -3.54312  SlogP: 3.32462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662045  Sterimol/B1: 2.88401  Sterimol/B2: 5.27023  Sterimol/B3: 5.51738
  Sterimol/B4: 5.99003  Sterimol/L: 18.6675 
 
 Surface and Volume Properties
  Accessible surface: 677.508  Positive charged surface: 417.505  Negative charged surface: 260.003  Volume: 386.25
  Hydrophobic surface: 586.123  Hydrophilic surface: 91.385
 
 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


MMs01065902
CHEMDIV-ZINC06940129