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


ASINEX-ZINC04354330

 MMsINC code: MMs00326805
Type: Ionized
Formula: C22H35N6+
SMILES:   [NH+]1(CCN(CC1)C(c1ccc(cc1)C)c1nnnn1C(C)(C)C)C1CCCC1
InChI:   InChI=1/C22H34N6/c1-17-9-11-18(12-10-17)20(21-23-24-25-28(21)22(2,3)4)27-15-13-26(14-16-27)19-7-5-6-8-19/h9-12,19-20H,5-8,13-16H2,1-4H3/p+1/t20-/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)=97.5355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.564 g/mol  logS: -3.13445  SlogP: 2.37602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121623  Sterimol/B1: 2.08504  Sterimol/B2: 3.52364  Sterimol/B3: 5.15133
  Sterimol/B4: 10.8722  Sterimol/L: 16.3196 
 
 Surface and Volume Properties
  Accessible surface: 669.073  Positive charged surface: 478.457  Negative charged surface: 156.347  Volume: 410.5
  Hydrophobic surface: 587.75  Hydrophilic surface: 81.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00326803
ASINEX-ZINC04354330