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


PUBCHEM-ZINC02954010

 MMsINC code: MMs02966077
Type: Neutral
Formula: C24H19Cl2N3O3
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2ccc(cc2)C)c(cnc3C)CO)ccc1Cl
InChI:   InChI=1/C24H19Cl2N3O3/c1-13-3-5-16(6-4-13)28-23(31)19-10-18-15(12-30)11-27-14(2)22(18)32-24(19)29-17-7-8-20(25)21(26)9-17/h3-11,30H,12H2,1-2H3,(H,28,31)/b29-24+

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)=154.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.34 g/mol  logS: -7.46442  SlogP: 5.90864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712351  Sterimol/B1: 3.34381  Sterimol/B2: 4.84655  Sterimol/B3: 4.86567
  Sterimol/B4: 7.43687  Sterimol/L: 16.9311 
 
 Surface and Volume Properties
  Accessible surface: 657.268  Positive charged surface: 380.706  Negative charged surface: 276.561  Volume: 406.375
  Hydrophobic surface: 541.771  Hydrophilic surface: 115.497
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.