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


PUBCHEM-ZINC02851615

 MMsINC code: MMs02938664
Type: Ionized
Formula: C10H22N3O2+
SMILES:   O=C(NCC(C)C)C(=O)NCC[NH+](C)C
InChI:   InChI=1/C10H21N3O2/c1-8(2)7-12-10(15)9(14)11-5-6-13(3)4/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)/p+1

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)=29.1919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.305 g/mol  logS: -0.53993  SlogP: -1.9807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513462  Sterimol/B1: 3.04108  Sterimol/B2: 3.22058  Sterimol/B3: 3.80693
  Sterimol/B4: 4.04648  Sterimol/L: 16.291 
 
 Surface and Volume Properties
  Accessible surface: 491.494  Positive charged surface: 409.9  Negative charged surface: 81.5942  Volume: 233.625
  Hydrophobic surface: 303.004  Hydrophilic surface: 188.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02938663
PUBCHEM-ZINC02851615