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


PUBCHEM-ZINC06583659

 MMsINC code: MMs03808902
Type: Ionized
Formula: C19H27N5+2
SMILES:   [NH3+]CCN(CCNc1c2c(nc3c1cccc3)cccc2)CC[NH3+]
InChI:   InChI=1/C19H25N5/c20-9-12-24(13-10-21)14-11-22-19-15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)19/h1-8H,9-14,20-21H2,(H,22,23)/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)=123.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.46 g/mol  logS: -2.84839  SlogP: 0.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121598  Sterimol/B1: 2.20728  Sterimol/B2: 2.43674  Sterimol/B3: 5.53243
  Sterimol/B4: 9.19829  Sterimol/L: 15.06 
 
 Surface and Volume Properties
  Accessible surface: 633.628  Positive charged surface: 481.021  Negative charged surface: 143.495  Volume: 342.5
  Hydrophobic surface: 428.562  Hydrophilic surface: 205.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03808901
PUBCHEM-ZINC06583659