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


PUBCHEM-ZINC06588085

 MMsINC code: MMs03810002
Type: Neutral
Formula: C25H25NO2
SMILES:   OC(=O)c1c2CC(C\C(\c2nc2c1cccc2)=C\c1ccc(cc1)C(C)C)C
InChI:   InChI=1/C25H25NO2/c1-15(2)18-10-8-17(9-11-18)14-19-12-16(3)13-21-23(25(27)28)20-6-4-5-7-22(20)26-24(19)21/h4-11,14-16H,12-13H2,1-3H3,(H,27,28)/b19-14+/t16-/m1/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)=104.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.48 g/mol  logS: -6.9532  SlogP: 6.17927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385746  Sterimol/B1: 2.21483  Sterimol/B2: 3.13522  Sterimol/B3: 3.84605
  Sterimol/B4: 9.44329  Sterimol/L: 18.1313 
 
 Surface and Volume Properties
  Accessible surface: 652.27  Positive charged surface: 398.9  Negative charged surface: 248.11  Volume: 377.375
  Hydrophobic surface: 489.68  Hydrophilic surface: 162.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03810003
PUBCHEM-ZINC06588085