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


OTAVA-ZINC05549315

 MMsINC code: MMs02599846
Type: Neutral
Formula: C24H28N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1ccccc1C)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C24H28N2O4/c1-3-4-8-18-10-12-20(13-11-18)26-15-19(14-23(26)28)24(29)30-16-22(27)25-21-9-6-5-7-17(21)2/h5-7,9-13,19H,3-4,8,14-16H2,1-2H3,(H,25,27)/t19-/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)=91.8975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.498 g/mol  logS: -5.85287  SlogP: 3.87239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208178  Sterimol/B1: 2.62271  Sterimol/B2: 2.63384  Sterimol/B3: 4.48299
  Sterimol/B4: 6.12646  Sterimol/L: 25.1144 
 
 Surface and Volume Properties
  Accessible surface: 750.51  Positive charged surface: 488.226  Negative charged surface: 262.285  Volume: 406.25
  Hydrophobic surface: 617.915  Hydrophilic surface: 132.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.