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


IBS-ZINC01790320

 MMsINC code: MMs01775052
Type: Tautomer
Formula: C24H27FN2O3
SMILES:   Fc1ccc(cc1)/C(/O)=C\1/C(N(CCN(CC)CC)C(=O)C/1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27FN2O3/c1-4-26(5-2)14-15-27-21(17-8-6-16(3)7-9-17)20(23(29)24(27)30)22(28)18-10-12-19(25)13-11-18/h6-13,21,28H,4-5,14-15H2,1-3H3/b22-20-/t21-/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)=98.3236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.489 g/mol  logS: -5.18381  SlogP: 3.99312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249666  Sterimol/B1: 2.46919  Sterimol/B2: 3.2034  Sterimol/B3: 7.69653
  Sterimol/B4: 8.29992  Sterimol/L: 15.573 
 
 Surface and Volume Properties
  Accessible surface: 674.309  Positive charged surface: 418.47  Negative charged surface: 255.838  Volume: 401.625
  Hydrophobic surface: 513.051  Hydrophilic surface: 161.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01775049
IBS-ZINC01790320