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MMsINC code: MMs02285324

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)C(=O)CN(Cc1ccccc1)C

InChI:

InChI=1/C16H16BrNO/c1-18(11-13-5-3-2-4-6-13)12-16(19)14-7-9-15(17)10-8-14/h2-10H,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9448 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.44597	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0737057	Sterimol/B1: 2.52236	Sterimol/B2: 2.53295	Sterimol/B3: 4.73771
Sterimol/B4: 5.11542	Sterimol/L: 17.8975

Surface and Volume Properties
Accessible surface: 525.291	Positive charged surface: 273.138	Negative charged surface: 252.153	Volume: 281.625
Hydrophobic surface: 491.74	Hydrophilic surface: 33.551

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02285325
NCID-ZINC01644090