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


PUBCHEM-ZINC00702952

 MMsINC code: MMs02731289
Type: Tautomer
Formula: C25H20ClN3O4
SMILES:   Clc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C25H20ClN3O4/c26-18-8-6-16(7-9-18)22-21(23(30)20-14-17-4-1-2-5-19(17)33-20)24(31)25(32)29(22)12-3-11-28-13-10-27-15-28/h1-2,4-10,13-15,22,31H,3,11-12H2/t22-/m1/s1

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)=69.2009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.905 g/mol  logS: -6.68948  SlogP: 5.3132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210457  Sterimol/B1: 3.32141  Sterimol/B2: 5.06821  Sterimol/B3: 6.4452
  Sterimol/B4: 10.9008  Sterimol/L: 15.9552 
 
 Surface and Volume Properties
  Accessible surface: 746.094  Positive charged surface: 417.912  Negative charged surface: 322.327  Volume: 420
  Hydrophobic surface: 600.689  Hydrophilic surface: 145.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02731288
PUBCHEM-ZINC00702952