MMsINC Database Search


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MMsINC code: MMs00456331

Type: Neutral
Formula: C₁₉H₂₀BrFN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1cc(F)ccc1C

InChI:

InChI=1/C19H20BrFN2O2/c1-11(2)17(23-18(24)13-5-7-14(20)8-6-13)19(25)22-16-10-15(21)9-4-12(16)3/h4-11,17H,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.555 kcal/mol

Physical Properties
Molecular Weight: 407.283 g/mol	logS: -5.80403	SlogP: 4.28972	Reactive groups: 0

Topological Properties
Globularity: 0.081187	Sterimol/B1: 2.45493	Sterimol/B2: 4.22702	Sterimol/B3: 5.35395
Sterimol/B4: 5.82444	Sterimol/L: 17.7963

Surface and Volume Properties
Accessible surface: 616.001	Positive charged surface: 293.905	Negative charged surface: 322.096	Volume: 345.5
Hydrophobic surface: 538.59	Hydrophilic surface: 77.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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.