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


PUBCHEM-ZINC05603236

 MMsINC code: MMs03321463
Type: Neutral
Formula: C21H27NO
SMILES:   O(C(c1ccccc1C)c1ccccc1)CC1CCCN(C1)C
InChI:   InChI=1/C21H27NO/c1-17-9-6-7-13-20(17)21(19-11-4-3-5-12-19)23-16-18-10-8-14-22(2)15-18/h3-7,9,11-13,18,21H,8,10,14-16H2,1-2H3/t18-,21+/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)=73.7302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.2695  SlogP: 4.53832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212338  Sterimol/B1: 2.459  Sterimol/B2: 4.04176  Sterimol/B3: 6.20834
  Sterimol/B4: 7.08259  Sterimol/L: 14.55 
 
 Surface and Volume Properties
  Accessible surface: 596.189  Positive charged surface: 422.096  Negative charged surface: 174.094  Volume: 335.875
  Hydrophobic surface: 592.78  Hydrophilic surface: 3.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03321464
PUBCHEM-ZINC05603236