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


OTAVA-ZINC01992826

 MMsINC code: MMs02579059
Type: Neutral
Formula: C25H23NO3
SMILES:   O1c2c(cc(OCC)cc2)/C(=N\c2cc(OC)ccc2)/C=C1c1ccc(cc1)C
InChI:   InChI=1/C25H23NO3/c1-4-28-21-12-13-24-22(15-21)23(26-19-6-5-7-20(14-19)27-3)16-25(29-24)18-10-8-17(2)9-11-18/h5-16H,4H2,1-3H3/b26-23+

Download   format file 
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)=130.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.463 g/mol  logS: -7.36901  SlogP: 5.95662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259576  Sterimol/B1: 2.94301  Sterimol/B2: 3.42587  Sterimol/B3: 7.76469
  Sterimol/B4: 7.80013  Sterimol/L: 17.8646 
 
 Surface and Volume Properties
  Accessible surface: 694.384  Positive charged surface: 449.97  Negative charged surface: 244.414  Volume: 384.875
  Hydrophobic surface: 641.861  Hydrophilic surface: 52.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.