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


PUBCHEM-ZINC02017259

 MMsINC code: MMs02853076
Type: Neutral
Formula: C20H26N2O3
SMILES:   O=C1CCCc2c1n(c1c2cc(cc1)C(OCCN(CC)CC)=O)C
InChI:   InChI=1/C20H26N2O3/c1-4-22(5-2)11-12-25-20(24)14-9-10-17-16(13-14)15-7-6-8-18(23)19(15)21(17)3/h9-10,13H,4-8,11-12H2,1-3H3

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)=61.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.439 g/mol  logS: -3.22822  SlogP: 3.55507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580516  Sterimol/B1: 2.21447  Sterimol/B2: 3.79099  Sterimol/B3: 5.5429
  Sterimol/B4: 6.02589  Sterimol/L: 17.4059 
 
 Surface and Volume Properties
  Accessible surface: 627.536  Positive charged surface: 448.741  Negative charged surface: 172.826  Volume: 346.875
  Hydrophobic surface: 506.675  Hydrophilic surface: 120.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02853077
PUBCHEM-ZINC02017259