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


PUBCHEM-ZINC03738253

 MMsINC code: MMs03065219
Type: Neutral
Formula: C23H28N2O2
SMILES:   O(CCC(C)C)c1ccc(cc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C23H28N2O2/c1-15(2)11-13-27-20-9-8-16(14-21(20)26-3)22-23-18(10-12-24-22)17-6-4-5-7-19(17)25-23/h4-9,14-15,22,24-25H,10-13H2,1-3H3/t22-/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)=89.3237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.489 g/mol  logS: -5.18015  SlogP: 4.93197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154692  Sterimol/B1: 3.7565  Sterimol/B2: 3.81039  Sterimol/B3: 6.55941
  Sterimol/B4: 7.11952  Sterimol/L: 17.8183 
 
 Surface and Volume Properties
  Accessible surface: 675.293  Positive charged surface: 495.636  Negative charged surface: 174.39  Volume: 376.5
  Hydrophobic surface: 585.516  Hydrophilic surface: 89.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03065220
PUBCHEM-ZINC03738253