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


PUBCHEM-ZINC05158795

 MMsINC code: MMs03214879
Type: Neutral
Formula: C23H30N2O
SMILES:   Oc1cc(ccc1)CC(N1CCN(CC1)CC=C(C)C)c1ccccc1
InChI:   InChI=1/C23H30N2O/c1-19(2)11-12-24-13-15-25(16-14-24)23(21-8-4-3-5-9-21)18-20-7-6-10-22(26)17-20/h3-11,17,23,26H,12-16,18H2,1-2H3/t23-/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)=109.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.506 g/mol  logS: -3.92751  SlogP: 4.35527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701111  Sterimol/B1: 2.14618  Sterimol/B2: 4.95646  Sterimol/B3: 5.71731
  Sterimol/B4: 6.20884  Sterimol/L: 17.515 
 
 Surface and Volume Properties
  Accessible surface: 645.332  Positive charged surface: 457.657  Negative charged surface: 187.675  Volume: 379.125
  Hydrophobic surface: 577.969  Hydrophilic surface: 67.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03214880
PUBCHEM-ZINC05158795