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


PUBCHEM-ZINC02008232

 MMsINC code: MMs02847587
Type: Neutral
Formula: C22H28N2
SMILES:   N1(CCCCC1)CCN1CC(c2c1cccc2)(C)c1ccccc1
InChI:   InChI=1/C22H28N2/c1-22(19-10-4-2-5-11-19)18-24(21-13-7-6-12-20(21)22)17-16-23-14-8-3-9-15-23/h2,4-7,10-13H,3,8-9,14-18H2,1H3/t22-/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)=149.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -3.99243  SlogP: 4.2985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964144  Sterimol/B1: 2.47293  Sterimol/B2: 2.96018  Sterimol/B3: 4.61666
  Sterimol/B4: 7.3787  Sterimol/L: 17.1016 
 
 Surface and Volume Properties
  Accessible surface: 589.901  Positive charged surface: 414.362  Negative charged surface: 175.538  Volume: 346.25
  Hydrophobic surface: 559.445  Hydrophilic surface: 30.456
 
 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:  
   

Ions/Tautomers related molecules


MMs02847588
PUBCHEM-ZINC02008232