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


COMGENEX-ZINC06753873

 MMsINC code: MMs01199853
Type: Neutral
Formula: C24H32ClN2O3+
SMILES:   Clc1ccccc1C(=O)NC(C(C)C)C1[NH+](CCc2c1cc(OC)c(OC)c2)CC
InChI:   InChI=1/C24H31ClN2O3/c1-6-27-12-11-16-13-20(29-4)21(30-5)14-18(16)23(27)22(15(2)3)26-24(28)17-9-7-8-10-19(17)25/h7-10,13-15,22-23H,6,11-12H2,1-5H3,(H,26,28)/p+1/t22-,23-/m1/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)=110.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.984 g/mol  logS: -5.24929  SlogP: 3.40927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261544  Sterimol/B1: 2.15522  Sterimol/B2: 2.37374  Sterimol/B3: 7.64734
  Sterimol/B4: 10.1511  Sterimol/L: 15.5571 
 
 Surface and Volume Properties
  Accessible surface: 664.448  Positive charged surface: 471.786  Negative charged surface: 192.662  Volume: 431.75
  Hydrophobic surface: 579.099  Hydrophilic surface: 85.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules


MMs01199854
COMGENEX-ZINC06753873