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


PUBCHEM-ZINC04930423

 MMsINC code: MMs03185088
Type: Neutral
Formula: C26H27N3O2
SMILES:   O1N=C(CC1CN(Cc1ccccc1)C(=O)Nc1cc(ccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C26H27N3O2/c1-19-11-13-22(14-12-19)25-16-24(31-28-25)18-29(17-21-8-4-3-5-9-21)26(30)27-23-10-6-7-20(2)15-23/h3-15,24H,16-18H2,1-2H3,(H,27,30)/t24-/m0/s1

Download   format file 
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)=98.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.3955  SlogP: 5.79714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437342  Sterimol/B1: 3.55101  Sterimol/B2: 4.4265  Sterimol/B3: 5.39551
  Sterimol/B4: 8.58218  Sterimol/L: 19.5471 
 
 Surface and Volume Properties
  Accessible surface: 738.054  Positive charged surface: 440.239  Negative charged surface: 297.815  Volume: 422.625
  Hydrophobic surface: 674.665  Hydrophilic surface: 63.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.