MMsINC Database Search


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MMsINC code: MMs00620633

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccc(cc1)CC(=O)N(Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4038 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.34478	SlogP: 3.91657	Reactive groups: 0

Topological Properties
Globularity: 0.090721	Sterimol/B1: 2.45631	Sterimol/B2: 2.49401	Sterimol/B3: 4.38748
Sterimol/B4: 7.34495	Sterimol/L: 15.5921

Surface and Volume Properties
Accessible surface: 529.588	Positive charged surface: 285.105	Negative charged surface: 244.482	Volume: 280.75
Hydrophobic surface: 503.555	Hydrophilic surface: 26.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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.