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


PUBCHEM-ZINC05760226

 MMsINC code: MMs03373718
Type: Ionized
Formula: C17H32N3O3+
SMILES:   O=C(NC(=O)C([NH+](C(C)C)C)C)C1N(CCC1)C(=O)C(C)(C)C
InChI:   InChI=1/C17H31N3O3/c1-11(2)19(7)12(3)14(21)18-15(22)13-9-8-10-20(13)16(23)17(4,5)6/h11-13H,8-10H2,1-7H3,(H,18,21,22)/p+1/t12-,13-/m0/s1

Download   format file 
Drug Similarity  |  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)=62.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.461 g/mol  logS: -2.23718  SlogP: -0.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985252  Sterimol/B1: 3.82166  Sterimol/B2: 4.08549  Sterimol/B3: 5.13011
  Sterimol/B4: 5.69741  Sterimol/L: 15.1534 
 
 Surface and Volume Properties
  Accessible surface: 586.942  Positive charged surface: 429.024  Negative charged surface: 157.918  Volume: 345.625
  Hydrophobic surface: 409.183  Hydrophilic surface: 177.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03373717
PUBCHEM-ZINC05760226