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


PUBCHEM-ZINC05408243

 MMsINC code: MMs03258704
Type: Neutral
Formula: C27H34N2O2
SMILES:   O1CCN(CC1)CCN(C(=O)c1cc2c(cc1)cccc2)CC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C27H34N2O2/c1-27(2)24-10-9-23(25(27)18-24)19-29(12-11-28-13-15-31-16-14-28)26(30)22-8-7-20-5-3-4-6-21(20)17-22/h3-9,17,24-25H,10-16,18-19H2,1-2H3/t24-,25-/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)=202.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.581 g/mol  logS: -6.70787  SlogP: 4.6066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192847  Sterimol/B1: 3.58983  Sterimol/B2: 5.48171  Sterimol/B3: 5.7061
  Sterimol/B4: 9.20703  Sterimol/L: 14.7614 
 
 Surface and Volume Properties
  Accessible surface: 685.649  Positive charged surface: 436.151  Negative charged surface: 171.186  Volume: 430.625
  Hydrophobic surface: 610.037  Hydrophilic surface: 75.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03258705
PUBCHEM-ZINC05408243