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


PUBCHEM-ZINC02953270

 MMsINC code: MMs02965956
Type: Neutral
Formula: C24H20ClN3O3
SMILES:   Clc1ccc(\N=C/2\Oc3c(C=C\2C(=O)Nc2cc(ccc2)C)c(cnc3C)CO)cc1
InChI:   InChI=1/C24H20ClN3O3/c1-14-4-3-5-19(10-14)27-23(30)21-11-20-16(13-29)12-26-15(2)22(20)31-24(21)28-18-8-6-17(25)7-9-18/h3-12,29H,13H2,1-2H3,(H,27,30)/b28-24+

Download   format file 
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)=152.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.895 g/mol  logS: -6.73013  SlogP: 5.25524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835352  Sterimol/B1: 2.76022  Sterimol/B2: 4.29508  Sterimol/B3: 5.59628
  Sterimol/B4: 7.64842  Sterimol/L: 16.2882 
 
 Surface and Volume Properties
  Accessible surface: 636.06  Positive charged surface: 391.711  Negative charged surface: 244.348  Volume: 395.25
  Hydrophobic surface: 520.503  Hydrophilic surface: 115.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.