MMsINC Database Search


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

MMsINC code: MMs01021536

Type: Neutral
Formula: C₂₂H₂₁FN₂O₃

SMILES:

Fc1ccccc1-n1c(C)c(cc1C)C(=O)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C22H21FN2O3/c1-4-28-17-11-9-16(10-12-17)24-22(27)21(26)18-13-14(2)25(15(18)3)20-8-6-5-7-19(20)23/h5-13H,4H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.337 kcal/mol

Physical Properties
Molecular Weight: 380.419 g/mol	logS: -5.14666	SlogP: 4.45334	Reactive groups: 0

Topological Properties
Globularity: 0.0260047	Sterimol/B1: 3.50371	Sterimol/B2: 3.94438	Sterimol/B3: 3.96764
Sterimol/B4: 5.43109	Sterimol/L: 22.1759

Surface and Volume Properties
Accessible surface: 665.079	Positive charged surface: 395.691	Negative charged surface: 269.388	Volume: 365.25
Hydrophobic surface: 564.367	Hydrophilic surface: 100.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Ions/Tautomers related molecules: no related molecules available.