MMsINC Database Search


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MMsINC code: MMs00109785

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1cc(ccc1)C(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C16H14BrNO/c17-14-8-3-6-13(11-14)16(19)18-10-4-7-12-5-1-2-9-15(12)18/h1-3,5-6,8-9,11H,4,7,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.855 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.72491	SlogP: 4.04207	Reactive groups: 0

Topological Properties
Globularity: 0.0563052	Sterimol/B1: 3.47601	Sterimol/B2: 3.57572	Sterimol/B3: 3.62073
Sterimol/B4: 5.76484	Sterimol/L: 14.1488

Surface and Volume Properties
Accessible surface: 485.596	Positive charged surface: 238.223	Negative charged surface: 247.373	Volume: 266.875
Hydrophobic surface: 461.567	Hydrophilic surface: 24.029

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.