MMsINC Database Search


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

MMsINC code: MMs01154681

Type: Neutral
Formula: C₂₂H₂₆FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)N(CC(C)C)CC(=O)NCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H26FN3O3/c1-15(2)13-26(22(29)17-5-4-6-18(23)11-17)14-21(28)24-12-20(27)25-19-9-7-16(3)8-10-19/h4-11,15H,12-14H2,1-3H3,(H,24,28)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.969 kcal/mol

Physical Properties
Molecular Weight: 399.466 g/mol	logS: -5.09367	SlogP: 2.98722	Reactive groups: 0

Topological Properties
Globularity: 0.0502173	Sterimol/B1: 2.55631	Sterimol/B2: 5.12237	Sterimol/B3: 5.62122
Sterimol/B4: 7.30648	Sterimol/L: 18.9296

Surface and Volume Properties
Accessible surface: 694.853	Positive charged surface: 424.715	Negative charged surface: 270.138	Volume: 384.375
Hydrophobic surface: 550.939	Hydrophilic surface: 143.914

Pharmacophoric Properties
Hydrogen bond donors: 2	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.