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


CHEMBLOCK-ZINC00104798

 MMsINC code: MMs00498044
Type: Neutral
Formula: C23H24N3+
SMILES:   [nH+]1c2c(n(C(C)c3ccccc3)c1-c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C23H23N3/c1-17(18-9-5-4-6-10-18)26-22-12-8-7-11-21(22)24-23(26)19-13-15-20(16-14-19)25(2)3/h4-17H,1-3H3/p+1/t17-/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)=79.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.466 g/mol  logS: -6.38238  SlogP: 4.8932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160641  Sterimol/B1: 1.9702  Sterimol/B2: 5.06932  Sterimol/B3: 6.63675
  Sterimol/B4: 7.00657  Sterimol/L: 15.7632 
 
 Surface and Volume Properties
  Accessible surface: 613.565  Positive charged surface: 423.595  Negative charged surface: 189.97  Volume: 364.125
  Hydrophobic surface: 565.021  Hydrophilic surface: 48.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00498045
CHEMBLOCK-ZINC00104798