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


PUBCHEM-ZINC05962767

 MMsINC code: MMs03463041
Type: Ionized
Formula: C18H36N3O3+
SMILES:   O=C(NC(CC(C)C)C=O)C(NC(=O)C([NH3+])CC(C)C)CC(C)C
InChI:   InChI=1/C18H35N3O3/c1-11(2)7-14(10-22)20-18(24)16(9-13(5)6)21-17(23)15(19)8-12(3)4/h10-16H,7-9,19H2,1-6H3,(H,20,24)(H,21,23)/p+1/t14-,15-,16-/m0/s1

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)=48.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.504 g/mol  logS: -4.31346  SlogP: 0.9037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109766  Sterimol/B1: 2.25426  Sterimol/B2: 2.51489  Sterimol/B3: 4.80985
  Sterimol/B4: 11.1116  Sterimol/L: 14.9192 
 
 Surface and Volume Properties
  Accessible surface: 670.782  Positive charged surface: 499.96  Negative charged surface: 170.822  Volume: 374.5
  Hydrophobic surface: 415.477  Hydrophilic surface: 255.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03463040
PUBCHEM-ZINC05962767