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


CHEMDIV-ZINC06725089

 MMsINC code: MMs01002181
Type: Neutral
Formula: C21H24ClN3O4
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C21H24ClN3O4/c1-14(2)29-13-5-12-23-19(26)21(28)17-6-3-4-7-18(17)24-20(27)25(21)16-10-8-15(22)9-11-16/h3-4,6-11,14,28H,5,12-13H2,1-2H3,(H,23,26)(H,24,27)/t21-/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)=86.1566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.893 g/mol  logS: -5.02757  SlogP: 3.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105857  Sterimol/B1: 3.53813  Sterimol/B2: 4.93075  Sterimol/B3: 6.1705
  Sterimol/B4: 9.32004  Sterimol/L: 15.6811 
 
 Surface and Volume Properties
  Accessible surface: 687.382  Positive charged surface: 397.114  Negative charged surface: 290.269  Volume: 384
  Hydrophobic surface: 530.387  Hydrophilic surface: 156.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.