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


ASINEX-ZINC01771294

 MMsINC code: MMs00256646
Type: Tautomer
Formula: C25H28N2O4
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2ccc(cc2)C)C(=O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,21-22H,11-16H2,1-2H3/t21-,22+/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)=122.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.89815  SlogP: 2.68264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810181  Sterimol/B1: 2.13813  Sterimol/B2: 3.92322  Sterimol/B3: 4.13036
  Sterimol/B4: 9.54799  Sterimol/L: 18.9982 
 
 Surface and Volume Properties
  Accessible surface: 698.859  Positive charged surface: 452.911  Negative charged surface: 245.947  Volume: 411.125
  Hydrophobic surface: 583.653  Hydrophilic surface: 115.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:  
   
Parent related molecule:


MMs00256645
ASINEX-ZINC01771294