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


PUBCHEM-ZINC06026891

 MMsINC code: MMs03501807
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1ncc(cc1)CC
InChI:   InChI=1/C20H26N2O2/c1-4-14-7-8-17(22-13-14)20-16-12-19(24-6-3)18(23-5-2)11-15(16)9-10-21-20/h7-8,11-13,20-21H,4-6,9-10H2,1-3H3/t20-/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)=94.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -3.4028  SlogP: 3.77194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108885  Sterimol/B1: 2.37997  Sterimol/B2: 5.36793  Sterimol/B3: 6.25391
  Sterimol/B4: 6.64592  Sterimol/L: 17.1969 
 
 Surface and Volume Properties
  Accessible surface: 630.225  Positive charged surface: 473.186  Negative charged surface: 157.04  Volume: 340.125
  Hydrophobic surface: 520.335  Hydrophilic surface: 109.89
 
 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


MMs03501808
PUBCHEM-ZINC06026891