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


CHEMDIV-ZINC06876668

 MMsINC code: MMs01051736
Type: Neutral
Formula: C21H22ClN3O4
SMILES:   Clc1cc(N2CCN(CC2)C(=O)COCc2noc(c2)-c2occc2)c(cc1)C
InChI:   InChI=1/C21H22ClN3O4/c1-15-4-5-16(22)11-18(15)24-6-8-25(9-7-24)21(26)14-27-13-17-12-20(29-23-17)19-3-2-10-28-19/h2-5,10-12H,6-9,13-14H2,1H3

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)=152.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.877 g/mol  logS: -5.09491  SlogP: 4.02822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508412  Sterimol/B1: 2.40117  Sterimol/B2: 3.81458  Sterimol/B3: 5.42776
  Sterimol/B4: 7.38008  Sterimol/L: 21.8128 
 
 Surface and Volume Properties
  Accessible surface: 697.128  Positive charged surface: 398.927  Negative charged surface: 298.2  Volume: 380.375
  Hydrophobic surface: 608.2  Hydrophilic surface: 88.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.