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


PUBCHEM-ZINC06246008

 MMsINC code: MMs03635707
Type: Neutral
Formula: C23H29N3O2
SMILES:   OCCCn1c(CCCCC)c(-c2nc3c(cc2)cccc3)c(C(=O)N)c1C
InChI:   InChI=1/C23H29N3O2/c1-3-4-5-11-20-22(19-13-12-17-9-6-7-10-18(17)25-19)21(23(24)28)16(2)26(20)14-8-15-27/h6-7,9-10,12-13,27H,3-5,8,11,14-15H2,1-2H3,(H2,24,28)

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)=70.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -5.33139  SlogP: 4.49209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114029  Sterimol/B1: 2.09458  Sterimol/B2: 2.9481  Sterimol/B3: 5.3248
  Sterimol/B4: 12.4928  Sterimol/L: 16.3452 
 
 Surface and Volume Properties
  Accessible surface: 672.183  Positive charged surface: 443.801  Negative charged surface: 223.213  Volume: 392.5
  Hydrophobic surface: 487.367  Hydrophilic surface: 184.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.