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


FDA-ZINC03831586

 MMsINC code: MMs01727469
Type: Tautomer
Formula: C20H26N2
SMILES:   N(CC(CN1c2c(CCc3c1cccc3)cccc2)C)(C)C
InChI:   InChI=1/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3/t16-/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)=107.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.65648  SlogP: 4.12094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245164  Sterimol/B1: 2.29819  Sterimol/B2: 2.94939  Sterimol/B3: 5.25884
  Sterimol/B4: 8.95658  Sterimol/L: 13.2045 
 
 Surface and Volume Properties
  Accessible surface: 546.33  Positive charged surface: 403.138  Negative charged surface: 143.191  Volume: 324.5
  Hydrophobic surface: 530.798  Hydrophilic surface: 15.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01727468
FDA-ZINC03831586