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


CHEMBRIDGE-ZINC01130460

 MMsINC code: MMs00666987
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(CC(O)Cn1c2c(nc1Cc1ccccc1)cccc2)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C25H24N2O4/c1-30-25(29)19-11-13-21(14-12-19)31-17-20(28)16-27-23-10-6-5-9-22(23)26-24(27)15-18-7-3-2-4-8-18/h2-14,20,28H,15-17H2,1H3/t20-/m0/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)=107.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.35725  SlogP: 4.11997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592782  Sterimol/B1: 2.42768  Sterimol/B2: 5.30704  Sterimol/B3: 5.88602
  Sterimol/B4: 7.2312  Sterimol/L: 19.3555 
 
 Surface and Volume Properties
  Accessible surface: 725.218  Positive charged surface: 450.933  Negative charged surface: 274.285  Volume: 406.25
  Hydrophobic surface: 628.167  Hydrophilic surface: 97.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.