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


PUBCHEM-ZINC05865641

 MMsINC code: MMs03423609
Type: Neutral
Formula: C24H34N5O2+
SMILES:   O=C1N(CCCCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1cc(C)c(cc1)C)C)
C
InChI:   InChI=1/C24H33N5O2/c1-6-7-8-9-12-27-22(30)20-21(26(5)24(27)31)25-23-28(14-16(2)15-29(20)23)19-11-10-17(3)18(4)13-19/h10-11,13,16H,6-9,12,14-15H2,1-5H3/p+1/t16-/m1/s1

Download   format file 
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)=32.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.59181  SlogP: 4.56554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594533  Sterimol/B1: 2.76584  Sterimol/B2: 5.43317  Sterimol/B3: 5.55632
  Sterimol/B4: 6.66322  Sterimol/L: 21.8234 
 
 Surface and Volume Properties
  Accessible surface: 760.28  Positive charged surface: 575.456  Negative charged surface: 184.824  Volume: 433.25
  Hydrophobic surface: 628.886  Hydrophilic surface: 131.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.