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


AURORAFEINCHEMIE-ZINC02123798

 MMsINC code: MMs00450910
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1cc(ccc1)C1N2C(Cc3c1[nH]c1c3cccc1)C(=O)N(CC2=O)CCCC
InChI:   InChI=1/C24H24ClN3O2/c1-2-3-11-27-14-21(29)28-20(24(27)30)13-18-17-9-4-5-10-19(17)26-22(18)23(28)15-7-6-8-16(25)12-15/h4-10,12,20,23,26H,2-3,11,13-14H2,1H3/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)=120.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.81352  SlogP: 4.40177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113935  Sterimol/B1: 4.72513  Sterimol/B2: 5.40557  Sterimol/B3: 5.73055
  Sterimol/B4: 7.2204  Sterimol/L: 18.208 
 
 Surface and Volume Properties
  Accessible surface: 679.172  Positive charged surface: 391.835  Negative charged surface: 283.002  Volume: 395.125
  Hydrophobic surface: 573.407  Hydrophilic surface: 105.765
 
 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.