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


NCID-ZINC04367007

 MMsINC code: MMs02384405
Type: Neutral
Formula: C25H24Cl3N3O2
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(CN(CCCl)CCCl)c(O)cc3)c2cc1
InChI:   InChI=1/C25H24Cl3N3O2/c1-33-19-4-6-22-21(14-19)25(20-5-2-17(28)13-23(20)30-22)29-18-3-7-24(32)16(12-18)15-31(10-8-26)11-9-27/h2-7,12-14,32H,8-11,15H2,1H3,(H,29,30)

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)=154.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.845 g/mol  logS: -7.26515  SlogP: 7.0452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0969976  Sterimol/B1: 2.21191  Sterimol/B2: 4.81376  Sterimol/B3: 5.04364
  Sterimol/B4: 12.2494  Sterimol/L: 17.9024 
 
 Surface and Volume Properties
  Accessible surface: 765.055  Positive charged surface: 405.904  Negative charged surface: 352.243  Volume: 447.375
  Hydrophobic surface: 542.683  Hydrophilic surface: 222.372
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02384406
NCID-ZINC04367007