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


PUBCHEM-ZINC05849537

 MMsINC code: MMs03415930
Type: Ionized
Formula: C17H35N5O4+2
SMILES:   O=C(NC(CCCC[NH3+])C(=O)[O-])C1N(CCC1)C(=O)C([NH3+])CCCC[NH3+
]
InChI:   InChI=1/C17H33N5O4/c18-9-3-1-6-12(20)16(24)22-11-5-8-14(22)15(23)21-13(17(25)26)7-2-4-10-19/h12-14H,1-11,18-20H2,(H,21,23)(H,25,26)/p+2/t12-,13-,14-/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)=65.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.498 g/mol  logS: -0.84989  SlogP: -4.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134416  Sterimol/B1: 2.50557  Sterimol/B2: 3.07097  Sterimol/B3: 6.82005
  Sterimol/B4: 9.01658  Sterimol/L: 18.2405 
 
 Surface and Volume Properties
  Accessible surface: 699.895  Positive charged surface: 584.65  Negative charged surface: 115.245  Volume: 377.625
  Hydrophobic surface: 357.536  Hydrophilic surface: 342.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 3
  Chiral centers: 3
 
 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:


MMs03415929
PUBCHEM-ZINC05849537