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


PUBCHEM-ZINC06462120

 MMsINC code: MMs03748831
Type: Neutral
Formula: C18H21N3
SMILES:   n1c(CCC)c(CC)c(-c2ccccc2C)c(C#N)c1N
InChI:   InChI=1/C18H21N3/c1-4-8-16-13(5-2)17(15(11-19)18(20)21-16)14-10-7-6-9-12(14)3/h6-7,9-10H,4-5,8H2,1-3H3,(H2,20,21)

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)=60.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.387 g/mol  logS: -5.11618  SlogP: 4.02574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221845  Sterimol/B1: 3.62718  Sterimol/B2: 3.86155  Sterimol/B3: 4.53397
  Sterimol/B4: 7.10782  Sterimol/L: 13.9133 
 
 Surface and Volume Properties
  Accessible surface: 525.924  Positive charged surface: 333.725  Negative charged surface: 191.925  Volume: 295.75
  Hydrophobic surface: 349.393  Hydrophilic surface: 176.531
 
 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.