MMsINC Database Search


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MMsINC code: MMs00061516

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1ccccc1C(=O)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C17H18BrNO/c1-12(2)14-9-7-13(8-10-14)11-19-17(20)15-5-3-4-6-16(15)18/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)=63.118 kcal/mol

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

Topological Properties
Globularity: 0.0493068	Sterimol/B1: 3.18775	Sterimol/B2: 4.22352	Sterimol/B3: 4.25083
Sterimol/B4: 4.92417	Sterimol/L: 16.9348

Surface and Volume Properties
Accessible surface: 564.943	Positive charged surface: 304.713	Negative charged surface: 260.23	Volume: 297.5
Hydrophobic surface: 490.767	Hydrophilic surface: 74.176

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.