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


PUBCHEM-ZINC03875024

 MMsINC code: MMs03082738
Type: Neutral
Formula: C25H30N2O2
SMILES:   Oc1c(cc(cc1C(C)C)\C=C(/C(=O)NCCCc1ccccc1)\C#N)C(C)C
InChI:   InChI=1/C25H30N2O2/c1-17(2)22-14-20(15-23(18(3)4)24(22)28)13-21(16-26)25(29)27-12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13-15,17-18,28H,8,11-12H2,1-4H3,(H,27,29)/b21-13-

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)=91.7476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -6.4748  SlogP: 5.29495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083305  Sterimol/B1: 2.18689  Sterimol/B2: 2.85725  Sterimol/B3: 7.8959
  Sterimol/B4: 8.10794  Sterimol/L: 20.332 
 
 Surface and Volume Properties
  Accessible surface: 722.955  Positive charged surface: 467.134  Negative charged surface: 255.822  Volume: 414.125
  Hydrophobic surface: 523.479  Hydrophilic surface: 199.476
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.