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


NCID-ZINC04613998

 MMsINC code: MMs02392048
Type: Ionized
Formula: C24H46N4O2+2
SMILES:   O=C(NCCC[NH+]1CC[NH+](CC1)CCCNC(=O)C1CCCCC1)C1CCCCC1
InChI:   InChI=1/C24H44N4O2/c29-23(21-9-3-1-4-10-21)25-13-7-15-27-17-19-28(20-18-27)16-8-14-26-24(30)22-11-5-2-6-12-22/h21-22H,1-20H2,(H,25,29)(H,26,30)/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)=67.4094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.658 g/mol  logS: -3.9441  SlogP: -0.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335996  Sterimol/B1: 2.3414  Sterimol/B2: 3.24714  Sterimol/B3: 4.64937
  Sterimol/B4: 10.4006  Sterimol/L: 21.7373 
 
 Surface and Volume Properties
  Accessible surface: 817.762  Positive charged surface: 713.127  Negative charged surface: 104.635  Volume: 462.125
  Hydrophobic surface: 697.428  Hydrophilic surface: 120.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02392047
NCID-ZINC04613998