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


NCID-ZINC05409508

 MMsINC code: MMs02459638
Type: Neutral
Formula: C36H39N4+
SMILES:   [nH+]1c2c(cccc2CC)c(NCCCCCCNc2c3c(nc4c2cccc4)c(ccc3)CC)c2c1c
ccc2
InChI:   InChI=1/C36H38N4/c1-3-25-15-13-19-29-33(25)39-31-21-9-7-17-27(31)35(29)37-23-11-5-6-12-24-38-36-28-18-8-10-22-32(28)40-34-26(4-2)16-14-20-30(34)36/h7-10,13-22H,3-6,11-12,23-24H2,1-2H3,(H,37,39)(H,38,40)/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)=149.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.736 g/mol  logS: -9.77665  SlogP: 8.71764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150412  Sterimol/B1: 1.97322  Sterimol/B2: 4.86767  Sterimol/B3: 5.01738
  Sterimol/B4: 8.59293  Sterimol/L: 25.9338 
 
 Surface and Volume Properties
  Accessible surface: 943.022  Positive charged surface: 619.251  Negative charged surface: 302.957  Volume: 558.75
  Hydrophobic surface: 830.601  Hydrophilic surface: 112.421
 
 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


MMs02459639
NCID-ZINC05409508