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


PUBCHEM-ZINC05736479

 MMsINC code: MMs03366238
Type: Neutral
Formula: C17H26N5O3+
SMILES:   O=C1N(CCCC)C(=O)NC(=O)C1/C(=N/CCC[n+]1cc[nH]c1)/CC
InChI:   InChI=1/C17H25N5O3/c1-3-5-10-22-16(24)14(15(23)20-17(22)25)13(4-2)19-7-6-9-21-11-8-18-12-21/h8,11-12,14H,3-7,9-10H2,1-2H3,(H,20,23,25)/p+1/b19-13+/t14-/m1/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)=12.8856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -2.32768  SlogP: 1.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147955  Sterimol/B1: 2.3257  Sterimol/B2: 3.24054  Sterimol/B3: 5.00395
  Sterimol/B4: 10.6359  Sterimol/L: 13.5253 
 
 Surface and Volume Properties
  Accessible surface: 633.393  Positive charged surface: 493.137  Negative charged surface: 140.256  Volume: 339.75
  Hydrophobic surface: 352.812  Hydrophilic surface: 280.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs03366239
PUBCHEM-ZINC05736479