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


PUBCHEM-ZINC04760863

 MMsINC code: MMs03167203
Type: Ionized
Formula: C11H24N3O2+
SMILES:   O=C(N)C(NC(=O)C([NH3+])C(C)C)CC(C)C
InChI:   InChI=1/C11H23N3O2/c1-6(2)5-8(10(13)15)14-11(16)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H2,13,15)(H,14,16)/p+1/t8-,9-/m1/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)=30.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.332 g/mol  logS: -1.99881  SlogP: -0.7309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139567  Sterimol/B1: 2.16043  Sterimol/B2: 3.07571  Sterimol/B3: 4.92137
  Sterimol/B4: 6.85279  Sterimol/L: 12.6763 
 
 Surface and Volume Properties
  Accessible surface: 485.441  Positive charged surface: 361.616  Negative charged surface: 123.825  Volume: 248.875
  Hydrophobic surface: 243.241  Hydrophilic surface: 242.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03167202
PUBCHEM-ZINC04760863