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


ASINEX-ZINC04945688

 MMsINC code: MMs00410728
Type: Neutral
Formula: C19H20N3+
SMILES:   [NH2+]1Cc2c([nH]nc2C(c2ccccc2)c2ccccc2)CC1
InChI:   InChI=1/C19H19N3/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)19-16-13-20-12-11-17(16)21-22-19/h1-10,18,20H,11-13H2,(H,21,22)/p+1

Download   format file 
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)=76.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.39 g/mol  logS: -3.47213  SlogP: 2.47577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233923  Sterimol/B1: 2.37178  Sterimol/B2: 3.85917  Sterimol/B3: 4.24921
  Sterimol/B4: 9.80823  Sterimol/L: 12.6964 
 
 Surface and Volume Properties
  Accessible surface: 547.265  Positive charged surface: 381.534  Negative charged surface: 165.732  Volume: 303.625
  Hydrophobic surface: 443.978  Hydrophilic surface: 103.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00410729
ASINEX-ZINC04945688