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


PUBCHEM-ZINC05159544

 MMsINC code: MMs03215360
Type: Ionized
Formula: C20H36N5O+3
SMILES:   [O-]c1c(C[NH3+])c(c[nH+]c1C)CCC[NH+]1CC23C(CN(C2)C)(C1)C[NH+
](C3)C
InChI:   InChI=1/C20H33N5O/c1-15-18(26)17(7-21)16(8-22-15)5-4-6-25-13-19-9-23(2)10-20(19,14-25)12-24(3)11-19/h8,26H,4-7,9-14,21H2,1-3H3/p+3/t19-,20+

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)=75.9822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.542 g/mol  logS: -0.18476  SlogP: -2.76121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134947  Sterimol/B1: 3.23746  Sterimol/B2: 4.53584  Sterimol/B3: 5.53164
  Sterimol/B4: 5.72674  Sterimol/L: 17.3639 
 
 Surface and Volume Properties
  Accessible surface: 654.753  Positive charged surface: 585.244  Negative charged surface: 69.5089  Volume: 379.875
  Hydrophobic surface: 470.677  Hydrophilic surface: 184.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 4
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs03215359
PUBCHEM-ZINC05159544