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


PUBCHEM-ZINC05605150

 MMsINC code: MMs03322417
Type: Ionized
Formula: C19H23N4+
SMILES:   [NH2+]1CCN(CC1)CCNc1c2c(ncc1)cc1c(c2)cccc1
InChI:   InChI=1/C19H22N4/c1-2-4-16-14-19-17(13-15(16)3-1)18(5-6-21-19)22-9-12-23-10-7-20-8-11-23/h1-6,13-14,20H,7-12H2,(H,21,22)/p+1

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)=103.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.421 g/mol  logS: -3.43704  SlogP: 1.6789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215137  Sterimol/B1: 2.52839  Sterimol/B2: 2.97384  Sterimol/B3: 3.34286
  Sterimol/B4: 8.65436  Sterimol/L: 18.2611 
 
 Surface and Volume Properties
  Accessible surface: 590.019  Positive charged surface: 437.667  Negative charged surface: 135.745  Volume: 319.125
  Hydrophobic surface: 501.728  Hydrophilic surface: 88.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03322416
PUBCHEM-ZINC05605150