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


AURORAFEINCHEMIE-ZINC02159228

 MMsINC code: MMs00451934
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CC(C)C
InChI:   InChI=1/C24H24ClN3O2/c1-14(2)12-27-13-21(29)28-20(24(27)30)11-18-17-8-3-4-9-19(17)26-22(18)23(28)15-6-5-7-16(25)10-15/h3-10,14,20,23,26H,11-13H2,1-2H3/t20-,23-/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)=155.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.50007  SlogP: 4.25767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855232  Sterimol/B1: 2.33958  Sterimol/B2: 5.14044  Sterimol/B3: 5.38765
  Sterimol/B4: 9.17242  Sterimol/L: 16.8132 
 
 Surface and Volume Properties
  Accessible surface: 661.249  Positive charged surface: 395.353  Negative charged surface: 260.528  Volume: 393.25
  Hydrophobic surface: 570.282  Hydrophilic surface: 90.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.