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


BACHEM-ZINC04899760

 MMsINC code: MMs00485298
Type: Ionized
Formula: C13H25N6O4+
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])C1N(CCC1)C(=O)C[NH3+]
InChI:   InChI=1/C13H24N6O4/c14-7-10(20)19-6-2-4-9(19)11(21)18-8(12(22)23)3-1-5-17-13(15)16/h8-9H,1-7,14H2,(H,18,21)(H,22,23)(H4,15,16,17)/p+1/t8-,9-/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)=-13.9196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.381 g/mol  logS: -1.00502  SlogP: -6.1024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11318  Sterimol/B1: 2.3958  Sterimol/B2: 4.20371  Sterimol/B3: 6.20545
  Sterimol/B4: 6.74934  Sterimol/L: 16.0126 
 
 Surface and Volume Properties
  Accessible surface: 607.082  Positive charged surface: 466.622  Negative charged surface: 140.46  Volume: 309.875
  Hydrophobic surface: 252.864  Hydrophilic surface: 354.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 4
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00485297
BACHEM-ZINC04899760