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


PUBCHEM-ZINC01842868

 MMsINC code: MMs02822336
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCNC(Cc1ccccc1)C)c1ccc(cc1)C(O)CC
InChI:   InChI=1/C20H27NO2/c1-3-20(22)18-9-11-19(12-10-18)23-14-13-21-16(2)15-17-7-5-4-6-8-17/h4-12,16,20-22H,3,13-15H2,1-2H3/t16-,20-/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)=74.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -3.65878  SlogP: 3.82507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400155  Sterimol/B1: 2.94286  Sterimol/B2: 3.72668  Sterimol/B3: 5.51207
  Sterimol/B4: 5.5139  Sterimol/L: 17.1666 
 
 Surface and Volume Properties
  Accessible surface: 614.609  Positive charged surface: 406.774  Negative charged surface: 207.835  Volume: 336.625
  Hydrophobic surface: 528.476  Hydrophilic surface: 86.133
 
 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


MMs02822337
PUBCHEM-ZINC01842868