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MMsINC code: MMs01272730

Type: Neutral
Formula: C₁₈H₁₆BrFN₂O₂

SMILES:

Brc1cc(F)c(OCC(=O)NCCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C18H16BrFN2O2/c19-13-5-6-17(15(20)9-13)24-11-18(23)21-8-7-12-10-22-16-4-2-1-3-14(12)16/h1-6,9-10,22H,7-8,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0443 kcal/mol

Physical Properties
Molecular Weight: 391.24 g/mol	logS: -5.11247	SlogP: 3.80717	Reactive groups: 0

Topological Properties
Globularity: 0.0418257	Sterimol/B1: 2.48572	Sterimol/B2: 2.90845	Sterimol/B3: 4.7321
Sterimol/B4: 6.76818	Sterimol/L: 20.6289

Surface and Volume Properties
Accessible surface: 624.51	Positive charged surface: 309.615	Negative charged surface: 310.176	Volume: 324.25
Hydrophobic surface: 518.181	Hydrophilic surface: 106.329

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.