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


CHEMBRIDGE-ZINC04755478

 MMsINC code: MMs00784961
Type: Tautomer
Formula: C22H22ClFN2O3
SMILES:   Clc1ccc(cc1)/C(/O)=C/1\C(N(CCCN(C)C)C(=O)C\1=O)c1ccccc1F
InChI:   InChI=1/C22H22ClFN2O3/c1-25(2)12-5-13-26-19(16-6-3-4-7-17(16)24)18(21(28)22(26)29)20(27)14-8-10-15(23)11-9-14/h3-4,6-11,19,27H,5,12-13H2,1-2H3/b20-18+/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)=91.9093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.88 g/mol  logS: -4.99153  SlogP: 3.948  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100991  Sterimol/B1: 2.46846  Sterimol/B2: 3.68114  Sterimol/B3: 4.27491
  Sterimol/B4: 9.56374  Sterimol/L: 18.5951 
 
 Surface and Volume Properties
  Accessible surface: 673.352  Positive charged surface: 409.989  Negative charged surface: 263.363  Volume: 382.625
  Hydrophobic surface: 579.442  Hydrophilic surface: 93.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00784958
CHEMBRIDGE-ZINC04755478