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


PUBCHEM-ZINC05647412

 MMsINC code: MMs03334258
Type: Neutral
Formula: C20H17N3
SMILES:   [nH]1c2c(nc1)C(NCC2)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C20H17N3/c1-2-6-14-13(5-1)11-17(16-8-4-3-7-15(14)16)19-20-18(9-10-21-19)22-12-23-20/h1-8,11-12,19,21H,9-10H2,(H,22,23)/t19-/m0/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)=110.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.377 g/mol  logS: -5.74297  SlogP: 4.04667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13824  Sterimol/B1: 2.48572  Sterimol/B2: 4.11151  Sterimol/B3: 4.37214
  Sterimol/B4: 8.93514  Sterimol/L: 13.709 
 
 Surface and Volume Properties
  Accessible surface: 515.579  Positive charged surface: 338.517  Negative charged surface: 157.839  Volume: 294.125
  Hydrophobic surface: 463.006  Hydrophilic surface: 52.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules


MMs03334259
PUBCHEM-ZINC05647412