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


ENAMINE-ZINC03346638

 MMsINC code: MMs01386760
Type: Neutral
Formula: C26H27N3O2
SMILES:   O(C)c1ccc(cc1NC(=O)C(NCCc1c2c([nH]c1)cccc2)c1ccccc1)C
InChI:   InChI=1/C26H27N3O2/c1-18-12-13-24(31-2)23(16-18)29-26(30)25(19-8-4-3-5-9-19)27-15-14-20-17-28-22-11-7-6-10-21(20)22/h3-13,16-17,25,27-28H,14-15H2,1-2H3,(H,29,30)/t25-/m0/s1

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)=124.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -5.76538  SlogP: 5.09249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699837  Sterimol/B1: 2.10937  Sterimol/B2: 2.84863  Sterimol/B3: 4.84865
  Sterimol/B4: 11.411  Sterimol/L: 18.4933 
 
 Surface and Volume Properties
  Accessible surface: 751.144  Positive charged surface: 485.805  Negative charged surface: 261  Volume: 419
  Hydrophobic surface: 666.39  Hydrophilic surface: 84.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.