MMsINC Database Search


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MMsINC code: MMs00082453

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)C(=O)N1CCCc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.265 kcal/mol

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

Topological Properties
Globularity: 0.0510603	Sterimol/B1: 2.69714	Sterimol/B2: 3.47751	Sterimol/B3: 3.48919
Sterimol/B4: 5.81924	Sterimol/L: 15.6003

Surface and Volume Properties
Accessible surface: 486.523	Positive charged surface: 238.409	Negative charged surface: 248.115	Volume: 265.25
Hydrophobic surface: 462.494	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.