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


NCID-ZINC01657943

 MMsINC code: MMs02296014
Type: Ionized
Formula: C15H30N3O3+
SMILES:   O(C(C)(C)C)C(=O)N(CC(=O)N1CC[NH+](CC1)CCC)C
InChI:   InChI=1/C15H29N3O3/c1-6-7-17-8-10-18(11-9-17)13(19)12-16(5)14(20)21-15(2,3)4/h6-12H2,1-5H3/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)=51.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.423 g/mol  logS: -1.33347  SlogP: -0.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083814  Sterimol/B1: 2.41195  Sterimol/B2: 3.13023  Sterimol/B3: 4.34403
  Sterimol/B4: 7.0498  Sterimol/L: 16.8521 
 
 Surface and Volume Properties
  Accessible surface: 599.586  Positive charged surface: 495.852  Negative charged surface: 103.735  Volume: 320
  Hydrophobic surface: 462.929  Hydrophilic surface: 136.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02296013
NCID-ZINC01657943