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


CHEMBLOCK-ZINC00112930

 MMsINC code: MMs00499806
Type: Tautomer
Formula: C20H19N3
SMILES:   [nH]1cc(c2c1cccc2)CC(Nc1nc2c(cc1)cccc2)C
InChI:   InChI=1/C20H19N3/c1-14(12-16-13-21-19-9-5-3-7-17(16)19)22-20-11-10-15-6-2-4-8-18(15)23-20/h2-11,13-14,21H,12H2,1H3,(H,22,23)/t14-/m1/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)=67.7643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.393 g/mol  logS: -4.52762  SlogP: 4.75917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160809  Sterimol/B1: 2.32588  Sterimol/B2: 2.54738  Sterimol/B3: 5.25199
  Sterimol/B4: 9.46908  Sterimol/L: 13.6588 
 
 Surface and Volume Properties
  Accessible surface: 557.317  Positive charged surface: 329.844  Negative charged surface: 219.204  Volume: 307.5
  Hydrophobic surface: 466.515  Hydrophilic surface: 90.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs00499805
CHEMBLOCK-ZINC00112930