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


PUBCHEM-ZINC06415738

 MMsINC code: MMs03716798
Type: Neutral
Formula: C17H19N3
SMILES:   n1c(C)c(CCC)c(-c2ccc(cc2)C)c(C#N)c1N
InChI:   InChI=1/C17H19N3/c1-4-5-14-12(3)20-17(19)15(10-18)16(14)13-8-6-11(2)7-9-13/h6-9H,4-5H2,1-3H3,(H2,19,20)

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)=60.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.36 g/mol  logS: -4.91441  SlogP: 3.77179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120573  Sterimol/B1: 2.08328  Sterimol/B2: 2.70621  Sterimol/B3: 4.36756
  Sterimol/B4: 9.85794  Sterimol/L: 13.2275 
 
 Surface and Volume Properties
  Accessible surface: 512.809  Positive charged surface: 326.777  Negative charged surface: 184.633  Volume: 278.75
  Hydrophobic surface: 353.595  Hydrophilic surface: 159.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.