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


IBS-ZINC05184777

 MMsINC code: MMs01928199
Type: Neutral
Formula: C17H22N5+
SMILES:   [NH+]1(CCN(CC1)c1ncnc2c1[nH]c1cc(ccc12)C)CC
InChI:   InChI=1/C17H21N5/c1-3-21-6-8-22(9-7-21)17-16-15(18-11-19-17)13-5-4-12(2)10-14(13)20-16/h4-5,10-11,20H,3,6-9H2,1-2H3/p+1

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)=68.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.398 g/mol  logS: -3.45526  SlogP: 1.14432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364082  Sterimol/B1: 2.82464  Sterimol/B2: 3.26495  Sterimol/B3: 3.62668
  Sterimol/B4: 8.38652  Sterimol/L: 16.2075 
 
 Surface and Volume Properties
  Accessible surface: 553.772  Positive charged surface: 414.595  Negative charged surface: 133.712  Volume: 302.75
  Hydrophobic surface: 423.365  Hydrophilic surface: 130.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01928200
IBS-ZINC05184777