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


ASINEX-ZINC04230453

 MMsINC code: MMs00319513
Type: Neutral
Formula: C24H36N5+
SMILES:   [NH+]1(CC2(CCCCC2)CCC1)C(c1ccc(cc1)C)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H35N5/c1-19-10-12-20(13-11-19)22(23-25-26-27-29(23)21-8-3-4-9-21)28-17-7-16-24(18-28)14-5-2-6-15-24/h10-13,21-22H,2-9,14-18H2,1H3/p+1/t22-/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)=49.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.587 g/mol  logS: -4.7074  SlogP: 4.00622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138066  Sterimol/B1: 2.47971  Sterimol/B2: 3.77551  Sterimol/B3: 4.17503
  Sterimol/B4: 10.9153  Sterimol/L: 14.4799 
 
 Surface and Volume Properties
  Accessible surface: 670.179  Positive charged surface: 492.021  Negative charged surface: 148.487  Volume: 418.625
  Hydrophobic surface: 647.839  Hydrophilic surface: 22.34
 
 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


MMs00319514
ASINEX-ZINC04230453