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


PUBCHEM-ZINC06548858

 MMsINC code: MMs03791897
Type: Neutral
Formula: C21H27N3O4
SMILES:   Oc1nc(nc2c1cccc2)CCC(OCC(=O)NC1CCCCCCC1)=O
InChI:   InChI=1/C21H27N3O4/c25-19(22-15-8-4-2-1-3-5-9-15)14-28-20(26)13-12-18-23-17-11-7-6-10-16(17)21(27)24-18/h6-7,10-11,15H,1-5,8-9,12-14H2,(H,22,25)(H,23,24,27)

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)=102.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.464 g/mol  logS: -4.91482  SlogP: 3.04027  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470647  Sterimol/B1: 2.81791  Sterimol/B2: 4.07387  Sterimol/B3: 4.18958
  Sterimol/B4: 5.58419  Sterimol/L: 21.1221 
 
 Surface and Volume Properties
  Accessible surface: 691.381  Positive charged surface: 467.534  Negative charged surface: 218.312  Volume: 371
  Hydrophobic surface: 517.262  Hydrophilic surface: 174.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.