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


ENAMINE-ZINC03519584

 MMsINC code: MMs01488077
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCC(=O)N2CCCCC2C)=O)c1C
InChI:   InChI=1/C21H26ClN3O3/c1-14-8-6-7-11-24(14)19(26)13-28-21(27)20-15(2)23-25(16(20)3)12-17-9-4-5-10-18(17)22/h4-5,9-10,14H,6-8,11-13H2,1-3H3/t14-/m1/s1

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)=106.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.37357  SlogP: 4.02584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100937  Sterimol/B1: 2.2086  Sterimol/B2: 2.32143  Sterimol/B3: 6.54459
  Sterimol/B4: 8.91807  Sterimol/L: 16.9391 
 
 Surface and Volume Properties
  Accessible surface: 680.928  Positive charged surface: 430.358  Negative charged surface: 250.57  Volume: 383.5
  Hydrophobic surface: 589.1  Hydrophilic surface: 91.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.