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


CHEMDIV-ZINC06721911

MMsINC code: MMs01001553

Type: Neutral
Formula: C19H26N2O
SMILES:   O=C(N1C2C(c3cc(ccc13)C)CN(CC2)C)C1CCCC1
InChI:   InChI=1/C19H26N2O/c1-13-7-8-17-15(11-13)16-12-20(2)10-9-18(16)21(17)19(22)14-5-3-4-6-14/h7-8,11,14,16,18H,3-6,9-10,12H2,1-2H3/t16-,18+/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)=87.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.43 g/mol  logS: -3.60113  SlogP: 3.31952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738301  Sterimol/B1: 1.969  Sterimol/B2: 3.09029  Sterimol/B3: 3.44453
  Sterimol/B4: 9.71905  Sterimol/L: 14.5011 
 
 Surface and Volume Properties
  Accessible surface: 544.589  Positive charged surface: 421.372  Negative charged surface: 123.217  Volume: 309.625
  Hydrophobic surface: 519.543  Hydrophilic surface: 25.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01001554
CHEMDIV-ZINC06721911