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


CHEMBLOCK-ZINC04593853

MMsINC code: MMs00560208

Type: Tautomer
Formula: C18H24N5+3
SMILES:   [nH+]1c2n(cc1C[NH+]1CCN(CC1)c1[nH+]cccc1)C=CC=C2C
InChI:   InChI=1/C18H21N5/c1-15-5-4-8-23-14-16(20-18(15)23)13-21-9-11-22(12-10-21)17-6-2-3-7-19-17/h2-8,14H,9-13H2,1H3/p+3

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)=124.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.425 g/mol  logS: -1.50758  SlogP: 0.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610424  Sterimol/B1: 2.14428  Sterimol/B2: 2.14749  Sterimol/B3: 5.01669
  Sterimol/B4: 6.6297  Sterimol/L: 18.1953 
 
 Surface and Volume Properties
  Accessible surface: 586.734  Positive charged surface: 473.102  Negative charged surface: 113.632  Volume: 323.75
  Hydrophobic surface: 457.525  Hydrophilic surface: 129.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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:  
   
Parent related molecule:


MMs00560207
CHEMBLOCK-ZINC04593853