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


PUBCHEM-ZINC06764044

 MMsINC code: MMs03857583
Type: Neutral
Formula: C20H25NO
SMILES:   OCC(N1C(CCCC1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H25NO/c1-16-9-8-14-19(17-10-4-2-5-11-17)21(16)20(15-22)18-12-6-3-7-13-18/h2-7,10-13,16,19-20,22H,8-9,14-15H2,1H3/t16-,19-,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)=293.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.426 g/mol  logS: -3.90305  SlogP: 4.5267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239229  Sterimol/B1: 2.52784  Sterimol/B2: 4.67875  Sterimol/B3: 5.25573
  Sterimol/B4: 5.50875  Sterimol/L: 13.4673 
 
 Surface and Volume Properties
  Accessible surface: 505.752  Positive charged surface: 350.845  Negative charged surface: 154.908  Volume: 305.125
  Hydrophobic surface: 476.087  Hydrophilic surface: 29.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03857584
PUBCHEM-ZINC06764044