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


OTAVA-ZINC04539050

MMsINC code: MMs02584647

Type: Neutral
Formula: C21H24N2O3
SMILES:   O(CCCC)c1ccc(cc1)C1N(N=C(C1)c1ccc(O)cc1)C(=O)C
InChI:   InChI=1/C21H24N2O3/c1-3-4-13-26-19-11-7-17(8-12-19)21-14-20(22-23(21)15(2)24)16-5-9-18(25)10-6-16/h5-12,21,25H,3-4,13-14H2,1-2H3/t21-/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)=87.8744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.434 g/mol  logS: -4.50171  SlogP: 4.3642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104151  Sterimol/B1: 3.40262  Sterimol/B2: 3.6853  Sterimol/B3: 5.56856
  Sterimol/B4: 7.61017  Sterimol/L: 19.2916 
 
 Surface and Volume Properties
  Accessible surface: 666.669  Positive charged surface: 436.334  Negative charged surface: 230.335  Volume: 352.5
  Hydrophobic surface: 542.593  Hydrophilic surface: 124.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.