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


PUBCHEM-ZINC05916450

 MMsINC code: MMs03442673
Type: Neutral
Formula: C21H30Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)NN=C1CCC(CC1)C(CC)(C)C
InChI:   InChI=1/C21H30Cl2N2O2/c1-4-21(2,3)15-7-10-17(11-8-15)24-25-20(26)6-5-13-27-19-12-9-16(22)14-18(19)23/h9,12,14-15H,4-8,10-11,13H2,1-3H3,(H,25,26)/b24-17-/t15-/m1/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)=113.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.389 g/mol  logS: -7.10568  SlogP: 6.251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274616  Sterimol/B1: 2.44833  Sterimol/B2: 3.38576  Sterimol/B3: 4.11008
  Sterimol/B4: 7.08439  Sterimol/L: 23.0139 
 
 Surface and Volume Properties
  Accessible surface: 720.635  Positive charged surface: 411.228  Negative charged surface: 309.407  Volume: 398.125
  Hydrophobic surface: 603.9  Hydrophilic surface: 116.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.