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


CHEMDIV-ZINC02457345

 MMsINC code: MMs00876352
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)C(=O)NC1CCCC1
InChI:   InChI=1/C22H26ClN3O3/c23-17-9-7-16(8-10-17)20(21(27)24-18-4-1-2-5-18)25-11-13-26(14-12-25)22(28)19-6-3-15-29-19/h3,6-10,15,18,20H,1-2,4-5,11-14H2,(H,24,27)/t20-/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)=123.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -4.854  SlogP: 3.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704748  Sterimol/B1: 3.33413  Sterimol/B2: 3.78391  Sterimol/B3: 3.89285
  Sterimol/B4: 10.7022  Sterimol/L: 16.4556 
 
 Surface and Volume Properties
  Accessible surface: 692.157  Positive charged surface: 424.925  Negative charged surface: 267.232  Volume: 391.25
  Hydrophobic surface: 635.673  Hydrophilic surface: 56.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00876353
CHEMDIV-ZINC02457345