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


NCID-ZINC05049590

 MMsINC code: MMs02433325
Type: Ionized
Formula: C28H41N6O5+
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2nc(NC(OCC)=O)cc(NC(CCC[NH+](CC)CC)
C)c2nc1
InChI:   InChI=1/C28H40N6O5/c1-8-34(9-2)13-11-12-18(4)30-20-16-24(33-28(35)39-10-3)32-27-25(20)29-17-21(31-27)19-14-22(36-5)26(38-7)23(15-19)37-6/h14-18H,8-13H2,1-7H3,(H2,30,31,32,33,35)/p+1/t18-/m0/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)=119.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 541.673 g/mol  logS: -5.65439  SlogP: 3.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138493  Sterimol/B1: 3.67168  Sterimol/B2: 4.98973  Sterimol/B3: 7.07361
  Sterimol/B4: 12.9968  Sterimol/L: 20.9415 
 
 Surface and Volume Properties
  Accessible surface: 982.168  Positive charged surface: 794.544  Negative charged surface: 183.376  Volume: 541.5
  Hydrophobic surface: 734.105  Hydrophilic surface: 248.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  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:


MMs02433324
NCID-ZINC05049590