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


PUBCHEM-ZINC06096556

 MMsINC code: MMs03542661
Type: Neutral
Formula: C20H27N3O3
SMILES:   O=C1NCCCCCC(=O)N2C(CCC2)C(=O)NC1Cc1ccccc1
InChI:   InChI=1/C20H27N3O3/c24-18-11-5-2-6-12-21-19(25)16(14-15-8-3-1-4-9-15)22-20(26)17-10-7-13-23(17)18/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H,21,25)(H,22,26)/t16-,17-/m1/s1

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)=98.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -3.02008  SlogP: 1.39507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076695  Sterimol/B1: 2.79453  Sterimol/B2: 3.65888  Sterimol/B3: 5.8942
  Sterimol/B4: 6.08716  Sterimol/L: 15.1692 
 
 Surface and Volume Properties
  Accessible surface: 570.224  Positive charged surface: 410.769  Negative charged surface: 159.456  Volume: 353.25
  Hydrophobic surface: 498.981  Hydrophilic surface: 71.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.