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


PUBCHEM-ZINC00702951

 MMsINC code: MMs02731287
Type: Tautomer
Formula: C25H20ClN3O4
SMILES:   Clc1ccc(cc1)C\1N(CCCn2ccnc2)C(=O)C(=O)/C/1=C(\O)/c1oc2c(c1)c
ccc2
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/h1-2,4-10,13-15,22,30H,3,11-12H2/b23-21+/t22-/m0/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)=104.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.905 g/mol  logS: -6.68948  SlogP: 5.1566  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947998  Sterimol/B1: 2.79528  Sterimol/B2: 5.06624  Sterimol/B3: 5.64251
  Sterimol/B4: 6.61451  Sterimol/L: 18.6278 
 
 Surface and Volume Properties
  Accessible surface: 696.051  Positive charged surface: 393.751  Negative charged surface: 297.492  Volume: 412.375
  Hydrophobic surface: 566.428  Hydrophilic surface: 129.623
 
 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:


MMs02731284
PUBCHEM-ZINC00702951