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


KEYORGANICS-ZINC01384168

 MMsINC code: MMs02095141
Type: Neutral
Formula: C23H24N5+
SMILES:   [nH+]1c2n(cc1-c1ccccc1)C(N1CCN(CC1)c1ccccc1)=CC(=N2)C
InChI:   InChI=1/C23H23N5/c1-18-16-22(27-14-12-26(13-15-27)20-10-6-3-7-11-20)28-17-21(25-23(28)24-18)19-8-4-2-5-9-19/h2-11,16-17H,12-15H2,1H3/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)=74.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.48 g/mol  logS: -5.86329  SlogP: 3.6958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496794  Sterimol/B1: 2.01018  Sterimol/B2: 3.3697  Sterimol/B3: 3.59252
  Sterimol/B4: 11.9087  Sterimol/L: 17.7397 
 
 Surface and Volume Properties
  Accessible surface: 658.604  Positive charged surface: 442.03  Negative charged surface: 216.575  Volume: 378
  Hydrophobic surface: 568.869  Hydrophilic surface: 89.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   

Ions/Tautomers related molecules


MMs02095142
KEYORGANICS-ZINC01384168