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


NCID-ZINC05409512

 MMsINC code: MMs02459640
Type: Neutral
Formula: C40H47N4+
SMILES:   [nH+]1c2c(cccc2CC)c(NCCCCCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c
2c1cccc2
InChI:   InChI=1/C40H46N4/c1-3-29-19-17-23-33-37(29)43-35-25-13-11-21-31(35)39(33)41-27-15-9-7-5-6-8-10-16-28-42-40-32-22-12-14-26-36(32)44-38-30(4-2)20-18-24-34(38)40/h11-14,17-26H,3-10,15-16,27-28H2,1-2H3,(H,41,43)(H,42,44)/p+1

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)=148.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 583.844 g/mol  logS: -11.8375  SlogP: 10.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107743  Sterimol/B1: 1.969  Sterimol/B2: 4.77201  Sterimol/B3: 5.23478
  Sterimol/B4: 8.52766  Sterimol/L: 30.9608 
 
 Surface and Volume Properties
  Accessible surface: 1073.09  Positive charged surface: 735.135  Negative charged surface: 317.593  Volume: 631.25
  Hydrophobic surface: 959.847  Hydrophilic surface: 113.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02459641
NCID-ZINC05409512