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


PUBCHEM-ZINC03703208

 MMsINC code: MMs03049846
Type: Neutral
Formula: C22H22N2O
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C(NCC2)c1ncc(cc1)C
InChI:   InChI=1/C22H22N2O/c1-16-7-10-21(24-14-16)22-20-9-8-19(13-18(20)11-12-23-22)25-15-17-5-3-2-4-6-17/h2-10,13-14,22-23H,11-12,15H2,1H3/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)=101.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -3.95068  SlogP: 4.56599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666873  Sterimol/B1: 2.07707  Sterimol/B2: 3.06293  Sterimol/B3: 4.2156
  Sterimol/B4: 9.4682  Sterimol/L: 17.9703 
 
 Surface and Volume Properties
  Accessible surface: 626.746  Positive charged surface: 411.564  Negative charged surface: 215.182  Volume: 339.25
  Hydrophobic surface: 593.327  Hydrophilic surface: 33.419
 
 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


MMs03049847
PUBCHEM-ZINC03703208