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


IBS-ZINC02124906

 MMsINC code: MMs01791160
Type: Neutral
Formula: C24H25NO4
SMILES:   O1c2c(C3=C(CCCC3)C1=O)cc1c(OCN(C1)c1ccc(OCC)cc1)c2C
InChI:   InChI=1/C24H25NO4/c1-3-27-18-10-8-17(9-11-18)25-13-16-12-21-19-6-4-5-7-20(19)24(26)29-23(21)15(2)22(16)28-14-25/h8-12H,3-7,13-14H2,1-2H3

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)=143.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.467 g/mol  logS: -6.18484  SlogP: 5.26322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156087  Sterimol/B1: 2.63511  Sterimol/B2: 3.27618  Sterimol/B3: 3.67644
  Sterimol/B4: 7.90238  Sterimol/L: 19.5457 
 
 Surface and Volume Properties
  Accessible surface: 665.255  Positive charged surface: 459.833  Negative charged surface: 205.422  Volume: 376.125
  Hydrophobic surface: 559.536  Hydrophilic surface: 105.719
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.