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


ASINEX-ZINC04230369

 MMsINC code: MMs00319355
Type: Tautomer
Formula: C23H35N5
SMILES:   n1nnn(c1C(N1CCC(CC1)Cc1ccccc1)C(C)C)C1CCCCC1
InChI:   InChI=1/C23H35N5/c1-18(2)22(23-24-25-26-28(23)21-11-7-4-8-12-21)27-15-13-20(14-16-27)17-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22H,4,7-8,11-17H2,1-2H3/t22-/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)=72.6082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.568 g/mol  logS: -3.90616  SlogP: 5.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943225  Sterimol/B1: 2.5419  Sterimol/B2: 3.07533  Sterimol/B3: 5.78264
  Sterimol/B4: 8.03293  Sterimol/L: 18.1567 
 
 Surface and Volume Properties
  Accessible surface: 658.581  Positive charged surface: 439.172  Negative charged surface: 185.712  Volume: 401.125
  Hydrophobic surface: 602.745  Hydrophilic surface: 55.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00319354
ASINEX-ZINC04230369