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


PUBCHEM-ZINC02006289

 MMsINC code: MMs02846410
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C1N(c2c(cccc2)C1c1ccccc1)CCN(CC)CC
InChI:   InChI=1/C20H24N2O/c1-3-21(4-2)14-15-22-18-13-9-8-12-17(18)19(20(22)23)16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3/t19-/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)=75.0511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.85962  SlogP: 3.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115073  Sterimol/B1: 2.86995  Sterimol/B2: 4.88547  Sterimol/B3: 5.10471
  Sterimol/B4: 5.71292  Sterimol/L: 15.5182 
 
 Surface and Volume Properties
  Accessible surface: 585.594  Positive charged surface: 376.144  Negative charged surface: 209.45  Volume: 327.875
  Hydrophobic surface: 510.554  Hydrophilic surface: 75.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02846411
PUBCHEM-ZINC02006289