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


MAYBRIDGE-ZINC04299547

 MMsINC code: MMs02163326
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccc(NC(=O)Nc2ccc(OCC(O)CN3CCCCC3)cc2)cc1
InChI:   InChI=1/C21H26ClN3O3/c22-16-4-6-17(7-5-16)23-21(27)24-18-8-10-20(11-9-18)28-15-19(26)14-25-12-2-1-3-13-25/h4-11,19,26H,1-3,12-15H2,(H2,23,24,27)/t19-/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)=87.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.48622  SlogP: 4.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201138  Sterimol/B1: 2.61021  Sterimol/B2: 3.73323  Sterimol/B3: 4.12588
  Sterimol/B4: 5.1299  Sterimol/L: 23.7286 
 
 Surface and Volume Properties
  Accessible surface: 718.242  Positive charged surface: 461.893  Negative charged surface: 256.349  Volume: 384.125
  Hydrophobic surface: 610.449  Hydrophilic surface: 107.793
 
 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


MMs02163327
MAYBRIDGE-ZINC04299547