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


PUBCHEM-ZINC03739647

 MMsINC code: MMs03065925
Type: Neutral
Formula: C21H24N2O2
SMILES:   O1CCOc2c1cc(cc2)-c1[nH]c2c(cc(cc2)C)c1CCCCN
InChI:   InChI=1/C21H24N2O2/c1-14-5-7-18-17(12-14)16(4-2-3-9-22)21(23-18)15-6-8-19-20(13-15)25-11-10-24-19/h5-8,12-13,23H,2-4,9-11,22H2,1H3

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)=67.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.92341  SlogP: 4.19589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902568  Sterimol/B1: 2.98718  Sterimol/B2: 4.88131  Sterimol/B3: 5.0461
  Sterimol/B4: 7.81179  Sterimol/L: 16.9074 
 
 Surface and Volume Properties
  Accessible surface: 632.735  Positive charged surface: 456.279  Negative charged surface: 172.012  Volume: 339.375
  Hydrophobic surface: 521.525  Hydrophilic surface: 111.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03065926
PUBCHEM-ZINC03739647