MMsINC Database Search


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MMsINC code: MMs00420687

Type: Neutral
Formula: C₁₄H₁₆BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)C2CC(=O)N(C2)C(C)C)cc1

InChI:

InChI=1/C14H16BrFN2O2/c1-8(2)18-7-9(5-13(18)19)14(20)17-12-4-3-10(15)6-11(12)16/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4775 kcal/mol

Physical Properties
Molecular Weight: 343.196 g/mol	logS: -3.48058	SlogP: 2.7836	Reactive groups: 0

Topological Properties
Globularity: 0.0513921	Sterimol/B1: 2.50434	Sterimol/B2: 3.89893	Sterimol/B3: 4.14844
Sterimol/B4: 4.46251	Sterimol/L: 17.2228

Surface and Volume Properties
Accessible surface: 536.443	Positive charged surface: 280.847	Negative charged surface: 255.597	Volume: 278.125
Hydrophobic surface: 433.093	Hydrophilic surface: 103.35

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.