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


FDA-ZINC03831586

 MMsINC code: MMs01727468
Type: Neutral
Formula: C20H27N2+
SMILES:   [NH+](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/p+1/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)=90.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.45 g/mol  logS: -3.63209  SlogP: 2.70384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237028  Sterimol/B1: 2.5289  Sterimol/B2: 3.98949  Sterimol/B3: 5.92895
  Sterimol/B4: 8.12243  Sterimol/L: 13.5959 
 
 Surface and Volume Properties
  Accessible surface: 556.952  Positive charged surface: 408.046  Negative charged surface: 148.906  Volume: 329.875
  Hydrophobic surface: 489.351  Hydrophilic surface: 67.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01727469
FDA-ZINC03831586