MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01173591

Type: Neutral
Formula: C₂₂H₂₁F₂N₃O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CC(OC(C1)C)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H21F2N3O2/c1-14-12-26(13-15(2)29-14)22(28)21-11-20(18-5-3-4-6-19(18)24)25-27(21)17-9-7-16(23)8-10-17/h3-11,14-15H,12-13H2,1-2H3/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.115 kcal/mol

Physical Properties
Molecular Weight: 397.425 g/mol	logS: -5.66289	SlogP: 4.0669	Reactive groups: 0

Topological Properties
Globularity: 0.085265	Sterimol/B1: 3.27739	Sterimol/B2: 3.73917	Sterimol/B3: 4.44051
Sterimol/B4: 9.73656	Sterimol/L: 15.9179

Surface and Volume Properties
Accessible surface: 648.167	Positive charged surface: 387.881	Negative charged surface: 260.287	Volume: 365.25
Hydrophobic surface: 559.786	Hydrophilic surface: 88.381

Pharmacophoric Properties
Hydrogen bond donors: 0	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.