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


NCID-ZINC01704418

 MMsINC code: MMs02333230
Type: Tautomer
Formula: C28H32Cl2N6
SMILES:   Clc1ccc(cc1)-c1nc2c(nc1-c1ccc(Cl)cc1)nc(N)cc2NC(CCCN(CC)CC)C
InChI:   InChI=1/C28H32Cl2N6/c1-4-36(5-2)16-6-7-18(3)32-23-17-24(31)33-28-27(23)34-25(19-8-12-21(29)13-9-19)26(35-28)20-10-14-22(30)15-11-20/h8-15,17-18H,4-7,16H2,1-3H3,(H3,31,32,33,35)/t18-/m1/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)=151.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.512 g/mol  logS: -8.50616  SlogP: 7.1702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135925  Sterimol/B1: 2.3115  Sterimol/B2: 4.09041  Sterimol/B3: 7.56872
  Sterimol/B4: 10.5955  Sterimol/L: 20.7513 
 
 Surface and Volume Properties
  Accessible surface: 855.012  Positive charged surface: 510.153  Negative charged surface: 340.658  Volume: 500.375
  Hydrophobic surface: 659.968  Hydrophilic surface: 195.044
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02333229
NCID-ZINC01704418