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


PUBCHEM-ZINC03687771

 MMsINC code: MMs03042272
Type: Neutral
Formula: C22H28FN3
SMILES:   Fc1c2[nH]c(-c3ccc(N(CC)CC)cc3)c(c2ccc1)CCCCN
InChI:   InChI=1/C22H28FN3/c1-3-26(4-2)17-13-11-16(12-14-17)21-18(8-5-6-15-24)19-9-7-10-20(23)22(19)25-21/h7,9-14,25H,3-6,8,15,24H2,1-2H3

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)=65.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.485 g/mol  logS: -5.0767  SlogP: 5.10157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847119  Sterimol/B1: 2.62859  Sterimol/B2: 4.44331  Sterimol/B3: 5.6903
  Sterimol/B4: 8.06093  Sterimol/L: 16.0805 
 
 Surface and Volume Properties
  Accessible surface: 660.605  Positive charged surface: 450.373  Negative charged surface: 205.123  Volume: 370.75
  Hydrophobic surface: 512.157  Hydrophilic surface: 148.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03042273
PUBCHEM-ZINC03687771