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


PUBCHEM-ZINC06562377

 MMsINC code: MMs03796342
Type: Ionized
Formula: C16H32N3O2+
SMILES:   O1CC[NH+](CC1)CCCNCC(=O)NCC1CCCCC1
InChI:   InChI=1/C16H31N3O2/c20-16(18-13-15-5-2-1-3-6-15)14-17-7-4-8-19-9-11-21-12-10-19/h15,17H,1-14H2,(H,18,20)/p+1

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)=50.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.451 g/mol  logS: -2.07117  SlogP: -0.4223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358508  Sterimol/B1: 2.85034  Sterimol/B2: 3.12088  Sterimol/B3: 4.03748
  Sterimol/B4: 4.82411  Sterimol/L: 20.5128 
 
 Surface and Volume Properties
  Accessible surface: 624.286  Positive charged surface: 547.628  Negative charged surface: 76.6577  Volume: 325.375
  Hydrophobic surface: 524.309  Hydrophilic surface: 99.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03796341
PUBCHEM-ZINC06562377