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


PUBCHEM-ZINC05465805

 MMsINC code: MMs03277768
Type: Neutral
Formula: C25H25N3O2
SMILES:   Oc1ccc(cc1)\C=C\1/N=C(N(\N=C\2/CC(C=C(C/2)C)(C)C)C/1=O)c1ccc
cc1
InChI:   InChI=1/C25H25N3O2/c1-17-13-20(16-25(2,3)15-17)27-28-23(19-7-5-4-6-8-19)26-22(24(28)30)14-18-9-11-21(29)12-10-18/h4-12,14-15,29H,13,16H2,1-3H3/b22-14+,27-20+

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)=154.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.23256  SlogP: 5.1444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131933  Sterimol/B1: 2.12251  Sterimol/B2: 3.27452  Sterimol/B3: 6.85104
  Sterimol/B4: 9.8282  Sterimol/L: 15.7296 
 
 Surface and Volume Properties
  Accessible surface: 673.58  Positive charged surface: 411.303  Negative charged surface: 262.277  Volume: 401.375
  Hydrophobic surface: 547.25  Hydrophilic surface: 126.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.