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


IBS-ZINC02225523

 MMsINC code: MMs01808422
Type: Neutral
Formula: C22H22FN3O2
SMILES:   Fc1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccc(cc1)CC)CCC2
InChI:   InChI=1/C22H22FN3O2/c1-2-14-4-10-17(11-5-14)26-21(27)18-19(15-6-8-16(23)9-7-15)24-12-3-13-25(24)20(18)22(26)28/h4-11,18-20H,2-3,12-13H2,1H3/t18-,19-,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)=105.828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.435 g/mol  logS: -4.7589  SlogP: 3.01917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588744  Sterimol/B1: 3.37348  Sterimol/B2: 3.69086  Sterimol/B3: 5.41884
  Sterimol/B4: 5.51031  Sterimol/L: 17.7115 
 
 Surface and Volume Properties
  Accessible surface: 615.128  Positive charged surface: 371.756  Negative charged surface: 243.372  Volume: 354.25
  Hydrophobic surface: 523.927  Hydrophilic surface: 91.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.