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


ASINEX-ZINC02482572

 MMsINC code: MMs00272855
Type: Neutral
Formula: C18H17N3
SMILES:   n12CCN(c3c1c(c1cc(ccc12)C)ccc3)CCC#N
InChI:   InChI=1/C18H17N3/c1-13-6-7-16-15(12-13)14-4-2-5-17-18(14)21(16)11-10-20(17)9-3-8-19/h2,4-7,12H,3,9-11H2,1H3

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)=103.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.355 g/mol  logS: -4.22493  SlogP: 4.103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676549  Sterimol/B1: 4.05228  Sterimol/B2: 4.07364  Sterimol/B3: 4.30279
  Sterimol/B4: 6.27601  Sterimol/L: 15.2156 
 
 Surface and Volume Properties
  Accessible surface: 515.581  Positive charged surface: 313.936  Negative charged surface: 189.93  Volume: 281.125
  Hydrophobic surface: 420.168  Hydrophilic surface: 95.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.