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


ASINEX-ZINC04475823

 MMsINC code: MMs00339611
Type: Tautomer
Formula: C17H25N5
SMILES:   n1nnn(C(C)(C)C)c1C(N1CCCCC1)c1ccccc1
InChI:   InChI=1/C17H25N5/c1-17(2,3)22-16(18-19-20-22)15(14-10-6-4-7-11-14)21-12-8-5-9-13-21/h4,6-7,10-11,15H,5,8-9,12-13H2,1-3H3/t15-/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)=87.7135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.422 g/mol  logS: -2.43642  SlogP: 3.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259805  Sterimol/B1: 3.08535  Sterimol/B2: 4.92947  Sterimol/B3: 5.4474
  Sterimol/B4: 5.82848  Sterimol/L: 13.2505 
 
 Surface and Volume Properties
  Accessible surface: 521.591  Positive charged surface: 337.833  Negative charged surface: 149.815  Volume: 305.25
  Hydrophobic surface: 452.193  Hydrophilic surface: 69.398
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00339610
ASINEX-ZINC04475823