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


PHARMEK-ZINC01757828

 MMsINC code: MMs02621696
Type: Tautomer
Formula: C26H29ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCN2CCOCC2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H29ClN2O4/c1-17(2)18-3-5-19(6-4-18)23-22(24(30)20-7-9-21(27)10-8-20)25(31)26(32)29(23)12-11-28-13-15-33-16-14-28/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23+/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)=125.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.981 g/mol  logS: -6.18896  SlogP: 3.8426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103133  Sterimol/B1: 2.45808  Sterimol/B2: 3.56033  Sterimol/B3: 4.69081
  Sterimol/B4: 10.0435  Sterimol/L: 19.1422 
 
 Surface and Volume Properties
  Accessible surface: 731.041  Positive charged surface: 436.258  Negative charged surface: 294.783  Volume: 442.25
  Hydrophobic surface: 574.774  Hydrophilic surface: 156.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02621695
PHARMEK-ZINC01757828