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


IBS-ZINC06760316

 MMsINC code: MMs01970815
Type: Neutral
Formula: C18H25N6+
SMILES:   [NH+](CCCNc1ncnc2n(ncc12)Cc1ccc(cc1)C)(C)C
InChI:   InChI=1/C18H24N6/c1-14-5-7-15(8-6-14)12-24-18-16(11-22-24)17(20-13-21-18)19-9-4-10-23(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,19,20,21)/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)=44.0777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.44 g/mol  logS: -3.65378  SlogP: 1.39592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641313  Sterimol/B1: 2.22622  Sterimol/B2: 3.40177  Sterimol/B3: 5.6192
  Sterimol/B4: 7.19533  Sterimol/L: 19.4607 
 
 Surface and Volume Properties
  Accessible surface: 644.502  Positive charged surface: 522.491  Negative charged surface: 116.697  Volume: 339.75
  Hydrophobic surface: 491.107  Hydrophilic surface: 153.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01970816
IBS-ZINC06760316