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


IBS-ZINC02285138

 MMsINC code: MMs01823724
Type: Neutral
Formula: C23H22ClF3N4O2
SMILES:   Clc1c2n(nc1C(=O)N(Cc1ccccc1)C)C(CC(N2)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C23H22ClF3N4O2/c1-30(13-14-6-4-3-5-7-14)22(32)20-19(24)21-28-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)29-20/h3-11,17-18,28H,12-13H2,1-2H3/t17-,18+/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)=161.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.902 g/mol  logS: -5.76978  SlogP: 6.3549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552233  Sterimol/B1: 3.55105  Sterimol/B2: 4.17746  Sterimol/B3: 4.57882
  Sterimol/B4: 6.87752  Sterimol/L: 20.8804 
 
 Surface and Volume Properties
  Accessible surface: 713.321  Positive charged surface: 402.346  Negative charged surface: 310.975  Volume: 414
  Hydrophobic surface: 571.994  Hydrophilic surface: 141.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.