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


ENAMINE-ZINC06657907

 MMsINC code: MMs01695111
Type: Neutral
Formula: C21H22ClN3O
SMILES:   Clc1cc2n(CCO)c(nc2cc1)CN1CCC(=CC1)c1ccccc1
InChI:   InChI=1/C21H22ClN3O/c22-18-6-7-19-20(14-18)25(12-13-26)21(23-19)15-24-10-8-17(9-11-24)16-4-2-1-3-5-16/h1-8,14,26H,9-13,15H2

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)=65.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.88 g/mol  logS: -4.24768  SlogP: 4.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119593  Sterimol/B1: 3.33561  Sterimol/B2: 4.58741  Sterimol/B3: 5.59283
  Sterimol/B4: 6.60162  Sterimol/L: 17.8481 
 
 Surface and Volume Properties
  Accessible surface: 641.046  Positive charged surface: 392.141  Negative charged surface: 248.905  Volume: 357
  Hydrophobic surface: 546.034  Hydrophilic surface: 95.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01695112
ENAMINE-ZINC06657907