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


PUBCHEM-ZINC05957556

 MMsINC code: MMs03460370
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(NCCCCCCN(C)C)c1c2nc3c(cc2ccc1)cccc3
InChI:   InChI=1/C22H27N3O/c1-25(2)15-8-4-3-7-14-23-22(26)19-12-9-11-18-16-17-10-5-6-13-20(17)24-21(18)19/h5-6,9-13,16H,3-4,7-8,14-15H2,1-2H3,(H,23,26)

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)=82.7301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.6712  SlogP: 4.2398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101516  Sterimol/B1: 2.42185  Sterimol/B2: 3.78188  Sterimol/B3: 5.73968
  Sterimol/B4: 5.75445  Sterimol/L: 22.4954 
 
 Surface and Volume Properties
  Accessible surface: 685.603  Positive charged surface: 494.413  Negative charged surface: 179.259  Volume: 367.125
  Hydrophobic surface: 624.711  Hydrophilic surface: 60.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03460371
PUBCHEM-ZINC05957556