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


OTAVA-ZINC05557107

 MMsINC code: MMs02603056
Type: Neutral
Formula: C25H28N2O4
SMILES:   O1c2c(cc(C)c(c2)C)C(=O)C(OCC(=O)N2CCN(CC2)C)=C1c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-16-5-7-19(8-6-16)24-25(30-15-22(28)27-11-9-26(4)10-12-27)23(29)20-13-17(2)18(3)14-21(20)31-24/h5-8,13-14H,9-12,15H2,1-4H3

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)=146.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.16997  SlogP: 3.34636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637366  Sterimol/B1: 2.34464  Sterimol/B2: 3.38107  Sterimol/B3: 4.1105
  Sterimol/B4: 11.72  Sterimol/L: 18.3995 
 
 Surface and Volume Properties
  Accessible surface: 730.479  Positive charged surface: 518.53  Negative charged surface: 211.948  Volume: 413
  Hydrophobic surface: 661.417  Hydrophilic surface: 69.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02603057
OTAVA-ZINC05557107