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


IBS-ZINC05516037

 MMsINC code: MMs01954378
Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1cc(N2CCN(CC2)C(C(=O)c2c3c([nH]c2)cccc3)C)ccc1
InChI:   InChI=1/C21H22ClN3O/c1-15(21(26)19-14-23-20-8-3-2-7-18(19)20)24-9-11-25(12-10-24)17-6-4-5-16(22)13-17/h2-8,13-15,23H,9-12H2,1H3/t15-/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)=164.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -4.80967  SlogP: 4.2147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379594  Sterimol/B1: 2.26032  Sterimol/B2: 2.50142  Sterimol/B3: 4.33822
  Sterimol/B4: 8.47518  Sterimol/L: 18.5951 
 
 Surface and Volume Properties
  Accessible surface: 619.194  Positive charged surface: 346.88  Negative charged surface: 266.626  Volume: 353.125
  Hydrophobic surface: 529.867  Hydrophilic surface: 89.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01954379
IBS-ZINC05516037