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


PUBCHEM-ZINC05924916

 MMsINC code: MMs03445870
Type: Neutral
Formula: C20H27NO
SMILES:   OC(CCCNC(CC)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-3-17(2)21-16-10-15-20(22,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,21-22H,3,10,15-16H2,1-2H3/t17-/m0/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)=72.0278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.442 g/mol  logS: -3.95047  SlogP: 4.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141042  Sterimol/B1: 2.16377  Sterimol/B2: 3.48645  Sterimol/B3: 5.68863
  Sterimol/B4: 7.38713  Sterimol/L: 15.5767 
 
 Surface and Volume Properties
  Accessible surface: 593.466  Positive charged surface: 387.881  Negative charged surface: 205.585  Volume: 327.125
  Hydrophobic surface: 515.766  Hydrophilic surface: 77.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03445871
PUBCHEM-ZINC05924916