MMsINC Database Search


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MMsINC code: MMs01628728

Type: Neutral
Formula: C₁₇H₁₆BrFN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)NCc1ccccc1F

InChI:

InChI=1/C17H16BrFN2O2/c18-14-7-5-12(6-8-14)17(23)20-10-9-16(22)21-11-13-3-1-2-4-15(13)19/h1-8H,9-11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2002 kcal/mol

Physical Properties
Molecular Weight: 379.229 g/mol	logS: -4.73877	SlogP: 3.2909	Reactive groups: 0

Topological Properties
Globularity: 0.0291482	Sterimol/B1: 2.41881	Sterimol/B2: 3.78497	Sterimol/B3: 4.71173
Sterimol/B4: 5.05169	Sterimol/L: 20.3827

Surface and Volume Properties
Accessible surface: 617.737	Positive charged surface: 304.351	Negative charged surface: 313.387	Volume: 314.5
Hydrophobic surface: 523.119	Hydrophilic surface: 94.618

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.