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


PUBCHEM-ZINC00743814

 MMsINC code: MMs02735863
Type: Neutral
Formula: C20H27ClFN5O2
SMILES:   Clc1cc(NC(=O)N(CCC)CC(=O)Nc2n(nc(c2)C(C)(C)C)C)ccc1F
InChI:   InChI=1/C20H27ClFN5O2/c1-6-9-27(19(29)23-13-7-8-15(22)14(21)10-13)12-18(28)24-17-11-16(20(2,3)4)25-26(17)5/h7-8,10-11H,6,9,12H2,1-5H3,(H,23,29)(H,24,28)

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)=87.5758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.92 g/mol  logS: -4.43689  SlogP: 4.7519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130035  Sterimol/B1: 2.21866  Sterimol/B2: 2.71384  Sterimol/B3: 6.86133
  Sterimol/B4: 10.0601  Sterimol/L: 18.6759 
 
 Surface and Volume Properties
  Accessible surface: 727.039  Positive charged surface: 447.781  Negative charged surface: 279.257  Volume: 396.125
  Hydrophobic surface: 584.936  Hydrophilic surface: 142.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.