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


PUBCHEM-ZINC05620097

 MMsINC code: MMs03326576
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C(N\N=C(\C)/c1cc(NC(=O)C2CCCCC2)ccc1)c1ccccc1C
InChI:   InChI=1/C23H27N3O2/c1-16-9-6-7-14-21(16)23(28)26-25-17(2)19-12-8-13-20(15-19)24-22(27)18-10-4-3-5-11-18/h6-9,12-15,18H,3-5,10-11H2,1-2H3,(H,24,27)(H,26,28)/b25-17-

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)=133.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -6.37484  SlogP: 4.66782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579653  Sterimol/B1: 3.63166  Sterimol/B2: 4.39131  Sterimol/B3: 4.83603
  Sterimol/B4: 6.2701  Sterimol/L: 19.8749 
 
 Surface and Volume Properties
  Accessible surface: 678.619  Positive charged surface: 442.944  Negative charged surface: 235.675  Volume: 383
  Hydrophobic surface: 597.64  Hydrophilic surface: 80.979
 
 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.