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


PUBCHEM-ZINC00208463

 MMsINC code: MMs02639659
Type: Neutral
Formula: C18H19NO2
SMILES:   Oc1cc(C)c(N\C=C\C(=O)c2ccc(cc2)CC)cc1
InChI:   InChI=1/C18H19NO2/c1-3-14-4-6-15(7-5-14)18(21)10-11-19-17-9-8-16(20)12-13(17)2/h4-12,19-20H,3H2,1-2H3/b11-10+

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)=86.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.355 g/mol  logS: -4.34082  SlogP: 4.07149  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012118  Sterimol/B1: 2.04995  Sterimol/B2: 3.45714  Sterimol/B3: 3.89491
  Sterimol/B4: 4.86388  Sterimol/L: 19.0073 
 
 Surface and Volume Properties
  Accessible surface: 561.211  Positive charged surface: 318.434  Negative charged surface: 242.777  Volume: 287.75
  Hydrophobic surface: 443.345  Hydrophilic surface: 117.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02639660
PUBCHEM-ZINC00208463