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


ENAMINE-ZINC03253060

 MMsINC code: MMs01331850
Type: Neutral
Formula: C22H20N3+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(Nc1c-2cccc1)c1ccc(cc1C)C
InChI:   InChI=1/C22H19N3/c1-14-11-12-16(15(2)13-14)21-23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)25(21)22/h3-13,21,23H,1-2H3/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)=48.9899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.423 g/mol  logS: -6.90163  SlogP: 4.80714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222969  Sterimol/B1: 2.48217  Sterimol/B2: 4.26499  Sterimol/B3: 6.37073
  Sterimol/B4: 8.69072  Sterimol/L: 14.3538 
 
 Surface and Volume Properties
  Accessible surface: 573.249  Positive charged surface: 345.698  Negative charged surface: 227.551  Volume: 334.5
  Hydrophobic surface: 523.491  Hydrophilic surface: 49.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01331851
ENAMINE-ZINC03253060