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


ENAMINE-ZINC06881717

 MMsINC code: MMs01710137
Type: Tautomer
Formula: C23H25FN4O3
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CCN(CC2)CCO)cc1
InChI:   InChI=1/C23H25FN4O3/c1-31-20-4-2-3-17(15-20)22-21(16-28(25-22)19-7-5-18(24)6-8-19)23(30)27-11-9-26(10-12-27)13-14-29/h2-8,15-16,29H,9-14H2,1H3

Download   format file 
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)=131.785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.476 g/mol  logS: -4.16366  SlogP: 2.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810704  Sterimol/B1: 2.3751  Sterimol/B2: 3.31091  Sterimol/B3: 4.55676
  Sterimol/B4: 12.7028  Sterimol/L: 17.8416 
 
 Surface and Volume Properties
  Accessible surface: 702.71  Positive charged surface: 471.298  Negative charged surface: 231.412  Volume: 398.75
  Hydrophobic surface: 594.231  Hydrophilic surface: 108.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01710136
ENAMINE-ZINC06881717