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


PUBCHEM-ZINC05117114

 MMsINC code: MMs03204718
Type: Ionized
Formula: C20H26N4O4+2
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(NCCC[NH3+])ccc3NCCC[NH3+])c(O)cc1
InChI:   InChI=1/C20H24N4O4/c21-7-1-9-23-11-3-4-12(24-10-2-8-22)16-15(11)19(27)17-13(25)5-6-14(26)18(17)20(16)28/h3-6,23-26H,1-2,7-10,21-22H2/p+2

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)=61.5046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.452 g/mol  logS: -2.4915  SlogP: -0.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117404  Sterimol/B1: 2.37238  Sterimol/B2: 2.39102  Sterimol/B3: 2.82632
  Sterimol/B4: 9.81446  Sterimol/L: 18.8469 
 
 Surface and Volume Properties
  Accessible surface: 667.418  Positive charged surface: 527.627  Negative charged surface: 139.791  Volume: 364
  Hydrophobic surface: 381.839  Hydrophilic surface: 285.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03204717
PUBCHEM-ZINC05117114