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


NCID-ZINC04683570

 MMsINC code: MMs02393116
Type: Neutral
Formula: C24H31Cl3N4O
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCCCNCCCN(CCCl)CCCl)c2cc1
InChI:   InChI=1/C24H31Cl3N4O/c1-32-19-5-7-22-21(17-19)24(20-6-4-18(27)16-23(20)30-22)29-12-2-10-28-11-3-13-31(14-8-25)15-9-26/h4-7,16-17,28H,2-3,8-15H2,1H3,(H,29,30)

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)=139.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.898 g/mol  logS: -6.00016  SlogP: 5.6113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343043  Sterimol/B1: 2.43247  Sterimol/B2: 4.08381  Sterimol/B3: 5.01481
  Sterimol/B4: 13.1455  Sterimol/L: 20.6284 
 
 Surface and Volume Properties
  Accessible surface: 837.289  Positive charged surface: 496.992  Negative charged surface: 332.081  Volume: 467.75
  Hydrophobic surface: 621.167  Hydrophilic surface: 216.122
 
 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


MMs02393117
NCID-ZINC04683570