MMsINC Database Search


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MMsINC code: MMs00120570

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C16H16BrNO/c1-2-13-5-3-4-6-15(13)18-16(19)11-12-7-9-14(17)10-8-12/h3-10H,2,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0898 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -5.18242	SlogP: 4.19264	Reactive groups: 0

Topological Properties
Globularity: 0.0825311	Sterimol/B1: 2.53277	Sterimol/B2: 3.07785	Sterimol/B3: 4.44408
Sterimol/B4: 7.34556	Sterimol/L: 15.7122

Surface and Volume Properties
Accessible surface: 535.201	Positive charged surface: 274.491	Negative charged surface: 260.71	Volume: 280.375
Hydrophobic surface: 490.073	Hydrophilic surface: 45.128

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.