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


NCID-ZINC04994407

 MMsINC code: MMs02425631
Type: Ionized
Formula: C18H36N4O2+2
SMILES:   O=C(NCCCCCCCCNC(=O)CC[NH+]1CC1)CC[NH+]1CC1
InChI:   InChI=1/C18H34N4O2/c23-17(7-11-21-13-14-21)19-9-5-3-1-2-4-6-10-20-18(24)8-12-22-15-16-22/h1-16H2,(H,19,23)(H,20,24)/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)=26.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.512 g/mol  logS: -1.58172  SlogP: -1.8634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00987622  Sterimol/B1: 2.73059  Sterimol/B2: 3.33805  Sterimol/B3: 3.46595
  Sterimol/B4: 3.81232  Sterimol/L: 28.2366 
 
 Surface and Volume Properties
  Accessible surface: 756.251  Positive charged surface: 677.589  Negative charged surface: 78.6614  Volume: 378
  Hydrophobic surface: 614.823  Hydrophilic surface: 141.428
 
 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:


MMs02425630
NCID-ZINC04994407