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


PUBCHEM-ZINC03644659

 MMsINC code: MMs03032480
Type: Neutral
Formula: C23H23NO2
SMILES:   OCC(NCc1c2c3c(c4c(cc3)cccc4)ccc2ccc1)(CO)C
InChI:   InChI=1/C23H23NO2/c1-23(14-25,15-26)24-13-18-7-4-6-17-10-11-20-19-8-3-2-5-16(19)9-12-21(20)22(17)18/h2-12,24-26H,13-15H2,1H3

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)=144.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.442 g/mol  logS: -6.68115  SlogP: 4.2455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118083  Sterimol/B1: 2.79135  Sterimol/B2: 3.06096  Sterimol/B3: 4.64243
  Sterimol/B4: 8.95897  Sterimol/L: 14.4716 
 
 Surface and Volume Properties
  Accessible surface: 574.728  Positive charged surface: 350.31  Negative charged surface: 197.625  Volume: 346.125
  Hydrophobic surface: 463.436  Hydrophilic surface: 111.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03032481
PUBCHEM-ZINC03644659