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


ASINEX-ZINC01290158

MMsINC code: MMs00234299

Type: Neutral
Formula: C25H24N2O4
SMILES:   O=C1N(CC(C1)C(OCC(=O)Nc1c2c(ccc1)cccc2)=O)C(C)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17(18-8-3-2-4-9-18)27-15-20(14-24(27)29)25(30)31-16-23(28)26-22-13-7-11-19-10-5-6-12-21(19)22/h2-13,17,20H,14-16H2,1H3,(H,26,28)/t17-,20+/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)=107.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -5.82195  SlogP: 4.0267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221113  Sterimol/B1: 2.35816  Sterimol/B2: 3.05552  Sterimol/B3: 4.24841
  Sterimol/B4: 7.4929  Sterimol/L: 22.359 
 
 Surface and Volume Properties
  Accessible surface: 717.805  Positive charged surface: 417.859  Negative charged surface: 289.877  Volume: 399.875
  Hydrophobic surface: 604.231  Hydrophilic surface: 113.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.