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


PUBCHEM-ZINC05520978

 MMsINC code: MMs03296041
Type: Neutral
Formula: C21H27N3O2
SMILES:   OC1(CCCCC1)C(n1nnc2c1cccc2)C#CC1(O)CCCCC1
InChI:   InChI=1/C21H27N3O2/c25-20(12-5-1-6-13-20)16-11-19(21(26)14-7-2-8-15-21)24-18-10-4-3-9-17(18)22-23-24/h3-4,9-10,19,25-26H,1-2,5-8,12-15H2/t19-/m0/s1

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)=82.9425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.51611  SlogP: 3.46171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176058  Sterimol/B1: 3.86424  Sterimol/B2: 3.95028  Sterimol/B3: 4.35596
  Sterimol/B4: 7.15012  Sterimol/L: 15.1364 
 
 Surface and Volume Properties
  Accessible surface: 593.03  Positive charged surface: 375.227  Negative charged surface: 217.803  Volume: 350.875
  Hydrophobic surface: 471.898  Hydrophilic surface: 121.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.