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


CHEMDIV-ZINC02254112

 MMsINC code: MMs00872504
Type: Neutral
Formula: C23H23N4+
SMILES:   [nH+]1c-2n(c3c1cccc3)C(N(c1c-2cccc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C23H22N4/c1-25(2)17-14-12-16(13-15-17)23-26(3)20-10-6-4-8-18(20)22-24-19-9-5-7-11-21(19)27(22)23/h4-15,23H,1-3H3/p+1/t23-/m1/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)=66.9636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.465 g/mol  logS: -6.01215  SlogP: 4.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212261  Sterimol/B1: 2.19748  Sterimol/B2: 3.05264  Sterimol/B3: 6.63304
  Sterimol/B4: 9.88975  Sterimol/L: 15.1397 
 
 Surface and Volume Properties
  Accessible surface: 615.214  Positive charged surface: 440.172  Negative charged surface: 175.042  Volume: 366.625
  Hydrophobic surface: 576.961  Hydrophilic surface: 38.253
 
 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


MMs00872505
CHEMDIV-ZINC02254112