MMsINC Database Search


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MMsINC code: MMs02993570

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)NCc1ccccc1C(C)C

InChI:

InChI=1/C17H18BrNO/c1-12(2)16-6-4-3-5-14(16)11-19-17(20)13-7-9-15(18)10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1963 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -5.89366	SlogP: 4.7689	Reactive groups: 0

Topological Properties
Globularity: 0.164298	Sterimol/B1: 2.47336	Sterimol/B2: 3.0924	Sterimol/B3: 5.32097
Sterimol/B4: 7.07412	Sterimol/L: 15.3168

Surface and Volume Properties
Accessible surface: 545.394	Positive charged surface: 264.176	Negative charged surface: 281.217	Volume: 295.625
Hydrophobic surface: 463.136	Hydrophilic surface: 82.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.