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MMsINC code: MMs00662308

Type: Neutral
Formula: C₁₇H₁₆BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1

InChI:

InChI=1/C17H16BrFN2O2/c1-10(2)16(22)20-13-6-3-11(4-7-13)17(23)21-15-8-5-12(18)9-14(15)19/h3-10H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0848 kcal/mol

Physical Properties
Molecular Weight: 379.229 g/mol	logS: -5.35323	SlogP: 4.435	Reactive groups: 0

Topological Properties
Globularity: 0.0203881	Sterimol/B1: 2.5339	Sterimol/B2: 2.76437	Sterimol/B3: 4.00962
Sterimol/B4: 5.91904	Sterimol/L: 19.8649

Surface and Volume Properties
Accessible surface: 593.768	Positive charged surface: 290.294	Negative charged surface: 303.474	Volume: 312.5
Hydrophobic surface: 487.886	Hydrophilic surface: 105.882

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.