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


PUBCHEM-ZINC05985226

 MMsINC code: MMs03477614
Type: Neutral
Formula: C18H22N2O2
SMILES:   O(C)c1c2c(ccc1OC)C(NCC2)c1ncc(cc1)CC
InChI:   InChI=1/C18H22N2O2/c1-4-12-5-7-15(20-11-12)17-13-6-8-16(21-2)18(22-3)14(13)9-10-19-17/h5-8,11,17,19H,4,9-10H2,1-3H3/t17-/m0/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)=104.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -2.74838  SlogP: 2.99174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721293  Sterimol/B1: 3.33961  Sterimol/B2: 4.11767  Sterimol/B3: 4.40483
  Sterimol/B4: 7.36321  Sterimol/L: 15.5899 
 
 Surface and Volume Properties
  Accessible surface: 565.729  Positive charged surface: 450.533  Negative charged surface: 115.196  Volume: 303.25
  Hydrophobic surface: 497.874  Hydrophilic surface: 67.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03477615
PUBCHEM-ZINC05985226