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


CHEMBLOCK-ZINC04149493

 MMsINC code: MMs00544031
Type: Tautomer
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(CCN(CC)CC)C(=O)C1=O)c1ccccc1
InChI:   InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(24)13-11-17/h5-13,19-20H,3-4,14-15H2,1-2H3/t19-,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)=94.6529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.04754  SlogP: 3.7288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165259  Sterimol/B1: 2.40095  Sterimol/B2: 5.27276  Sterimol/B3: 5.70291
  Sterimol/B4: 7.24144  Sterimol/L: 17.392 
 
 Surface and Volume Properties
  Accessible surface: 659.322  Positive charged surface: 374.781  Negative charged surface: 284.54  Volume: 394.25
  Hydrophobic surface: 515.873  Hydrophilic surface: 143.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00544028
CHEMBLOCK-ZINC04149493