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


PUBCHEM-ZINC05464877

 MMsINC code: MMs03277322
Type: Ionized
Formula: C22H44N4O2+2
SMILES:   O=C(N1C(CC([NH3+])CC1(C)C)(C)C)CCC(=O)NC1CC([NH2+]C(C1)(C)C)
(C)C
InChI:   InChI=1/C22H42N4O2/c1-19(2)13-16(14-20(3,4)25-19)24-17(27)9-10-18(28)26-21(5,6)11-15(23)12-22(26,7)8/h15-16,25H,9-14,23H2,1-8H3,(H,24,27)/p+2

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)=71.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.62 g/mol  logS: -2.72549  SlogP: 0.9559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662059  Sterimol/B1: 2.3271  Sterimol/B2: 4.45632  Sterimol/B3: 4.71563
  Sterimol/B4: 6.56232  Sterimol/L: 19.672 
 
 Surface and Volume Properties
  Accessible surface: 709.652  Positive charged surface: 555.389  Negative charged surface: 154.263  Volume: 432.5
  Hydrophobic surface: 459.974  Hydrophilic surface: 249.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03277321
PUBCHEM-ZINC05464877