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


PUBCHEM-ZINC03738848

 MMsINC code: MMs03065536
Type: Ionized
Formula: C21H21N4O+
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1nc2c(nc1)cccc2
InChI:   InChI=1/C21H20N4O/c1-2-26-13-7-8-16-15(11-13)14-9-10-22-21(20(14)25-16)19-12-23-17-5-3-4-6-18(17)24-19/h3-8,11-12,21-22,25H,2,9-10H2,1H3/p+1/t21-/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)=79.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -3.32529  SlogP: 2.81417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897533  Sterimol/B1: 3.37679  Sterimol/B2: 3.63936  Sterimol/B3: 5.48419
  Sterimol/B4: 6.62809  Sterimol/L: 18.548 
 
 Surface and Volume Properties
  Accessible surface: 621.984  Positive charged surface: 432.766  Negative charged surface: 184.027  Volume: 340.875
  Hydrophobic surface: 509.673  Hydrophilic surface: 112.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03065535
PUBCHEM-ZINC03738848