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MMsINC code: MMs01581225

Type: Neutral
Formula: C₁₈H₁₈BrFN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C18H18BrFN2O2/c19-15-5-3-14(4-6-15)18(24)22-12-10-17(23)21-11-9-13-1-7-16(20)8-2-13/h1-8H,9-12H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5094 kcal/mol

Physical Properties
Molecular Weight: 393.256 g/mol	logS: -4.80024	SlogP: 3.06697	Reactive groups: 0

Topological Properties
Globularity: 0.023631	Sterimol/B1: 2.42148	Sterimol/B2: 3.78446	Sterimol/B3: 4.22507
Sterimol/B4: 4.81816	Sterimol/L: 22.7889

Surface and Volume Properties
Accessible surface: 641.463	Positive charged surface: 322.017	Negative charged surface: 319.446	Volume: 335
Hydrophobic surface: 550.733	Hydrophilic surface: 90.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.