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


ASINEX-ZINC03153440

 MMsINC code: MMs00287093
Type: Neutral
Formula: C17H18N4+2
SMILES:   [nH+]1c2c([nH]c1C)cc(cc2)Cc1cc2[nH]c([nH+]c2cc1)C
InChI:   InChI=1/C17H16N4/c1-10-18-14-5-3-12(8-16(14)20-10)7-13-4-6-15-17(9-13)21-11(2)19-15/h3-6,8-9H,7H2,1-2H3,(H,18,20)(H,19,21)/p+2

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)=45.3091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.359 g/mol  logS: -4.27646  SlogP: 2.48501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140736  Sterimol/B1: 2.51253  Sterimol/B2: 3.80786  Sterimol/B3: 5.26281
  Sterimol/B4: 6.69496  Sterimol/L: 16.3621 
 
 Surface and Volume Properties
  Accessible surface: 542.539  Positive charged surface: 389.594  Negative charged surface: 152.944  Volume: 282.375
  Hydrophobic surface: 386.223  Hydrophilic surface: 156.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs00287094
ASINEX-ZINC03153440