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


OTAVA-ZINC01992780

 MMsINC code: MMs02579041
Type: Neutral
Formula: C25H21NO4
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\c2cc(ccc2)C(O)=O)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C25H21NO4/c1-3-29-20-11-12-23-21(14-20)22(26-19-6-4-5-18(13-19)25(27)28)15-24(30-23)17-9-7-16(2)8-10-17/h4-15H,3H2,1-2H3,(H,27,28)/b26-22+

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)=121.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -7.28803  SlogP: 5.64622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029175  Sterimol/B1: 3.43856  Sterimol/B2: 3.44892  Sterimol/B3: 6.46112
  Sterimol/B4: 8.89034  Sterimol/L: 18.2322 
 
 Surface and Volume Properties
  Accessible surface: 695.604  Positive charged surface: 414.346  Negative charged surface: 281.258  Volume: 382.125
  Hydrophobic surface: 556.483  Hydrophilic surface: 139.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02579042
OTAVA-ZINC01992780