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


ACDBLOCKS-ZINC02582643

 MMsINC code: MMs00001070
Type: Neutral
Formula: C20H21N2+
SMILES:   [NH2+]1CCCCC1c1cc(nc2c1cccc2)-c1ccccc1
InChI:   InChI=1/C20H20N2/c1-2-8-15(9-3-1)20-14-17(18-11-6-7-13-21-18)16-10-4-5-12-19(16)22-20/h1-5,8-10,12,14,18,21H,6-7,11,13H2/p+1/t18-/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)=63.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.402 g/mol  logS: -4.83886  SlogP: 3.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885993  Sterimol/B1: 2.92724  Sterimol/B2: 3.57179  Sterimol/B3: 3.75688
  Sterimol/B4: 9.37151  Sterimol/L: 14.1358 
 
 Surface and Volume Properties
  Accessible surface: 556.97  Positive charged surface: 364.339  Negative charged surface: 184.323  Volume: 310
  Hydrophobic surface: 504.926  Hydrophilic surface: 52.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs00001071
ACDBLOCKS-ZINC02582643