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


NCID-ZINC05846003

 MMsINC code: MMs02506690
Type: Neutral
Formula: C24H19ClN2O5
SMILES:   Clc1cc2N(CC(O)=O)C(=O)C(N=C(c2cc1)c1cc(O)ccc1)Cc1ccc(O)cc1
InChI:   InChI=1/C24H19ClN2O5/c25-16-6-9-19-21(12-16)27(13-22(30)31)24(32)20(10-14-4-7-17(28)8-5-14)26-23(19)15-2-1-3-18(29)11-15/h1-9,11-12,20,28-29H,10,13H2,(H,30,31)/t20-/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)=163.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.878 g/mol  logS: -5.633  SlogP: 3.63107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252873  Sterimol/B1: 2.86501  Sterimol/B2: 4.16032  Sterimol/B3: 7.5856
  Sterimol/B4: 9.64334  Sterimol/L: 14.9778 
 
 Surface and Volume Properties
  Accessible surface: 665.944  Positive charged surface: 346.531  Negative charged surface: 319.413  Volume: 392.625
  Hydrophobic surface: 433.175  Hydrophilic surface: 232.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02506691
NCID-ZINC05846003