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


PUBCHEM-ZINC06458170

 MMsINC code: MMs03744535
Type: Neutral
Formula: C19H21N3O
SMILES:   O(C)c1cc(ccc1)-c1c2CCCCCCc2nc(N)c1C#N
InChI:   InChI=1/C19H21N3O/c1-23-14-8-6-7-13(11-14)18-15-9-4-2-3-5-10-17(15)22-19(21)16(18)12-20/h6-8,11H,2-5,9-10H2,1H3,(H2,21,22)

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)=107.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.397 g/mol  logS: -5.10582  SlogP: 3.87002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1011  Sterimol/B1: 2.64828  Sterimol/B2: 4.14869  Sterimol/B3: 4.54223
  Sterimol/B4: 6.76339  Sterimol/L: 14.791 
 
 Surface and Volume Properties
  Accessible surface: 544.364  Positive charged surface: 382.552  Negative charged surface: 160.689  Volume: 308.125
  Hydrophobic surface: 399.927  Hydrophilic surface: 144.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.