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


COMGENEX-ZINC04753092

 MMsINC code: MMs01157628
Type: Neutral
Formula: C22H22Cl2N2O2
SMILES:   Clc1cc(ccc1Cl)C1NC(C2C1C(=O)N(C2=O)c1ccccc1)CC(C)C
InChI:   InChI=1/C22H22Cl2N2O2/c1-12(2)10-17-18-19(20(25-17)13-8-9-15(23)16(24)11-13)22(28)26(21(18)27)14-6-4-3-5-7-14/h3-9,11-12,17-20,25H,10H2,1-2H3/t17-,18+,19-,20-/m0/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)=119.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.336 g/mol  logS: -6.24177  SlogP: 4.9537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144647  Sterimol/B1: 2.59965  Sterimol/B2: 4.14212  Sterimol/B3: 6.47865
  Sterimol/B4: 9.26146  Sterimol/L: 15.2346 
 
 Surface and Volume Properties
  Accessible surface: 639.958  Positive charged surface: 315.762  Negative charged surface: 324.196  Volume: 376.375
  Hydrophobic surface: 540.214  Hydrophilic surface: 99.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01157629
COMGENEX-ZINC04753092