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


ASINEX-ZINC01327933

 MMsINC code: MMs00235987
Type: Neutral
Formula: C23H32N5+
SMILES:   [NH+](C(c1ccc(cc1)C)c1nnnn1C(CC)(C)C)(Cc1ccccc1)CC
InChI:   InChI=1/C23H31N5/c1-6-23(4,5)28-22(24-25-26-28)21(20-15-13-18(3)14-16-20)27(7-2)17-19-11-9-8-10-12-19/h8-16,21H,6-7,17H2,1-5H3/p+1/t21-/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)=62.5572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -4.42868  SlogP: 3.99442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145244  Sterimol/B1: 4.02774  Sterimol/B2: 4.77117  Sterimol/B3: 4.97501
  Sterimol/B4: 7.78901  Sterimol/L: 17.2552 
 
 Surface and Volume Properties
  Accessible surface: 658.88  Positive charged surface: 403.542  Negative charged surface: 222.705  Volume: 410
  Hydrophobic surface: 568.469  Hydrophilic surface: 90.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:  
   

Ions/Tautomers related molecules


MMs00235988
ASINEX-ZINC01327933