MMsINC Database Search


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MMsINC code: MMs01899132

Type: Neutral
Formula: C₁₆H₁₄BrNO

SMILES:

Brc1ccc(cc1)C1N(C)C1C(=O)c1ccccc1

InChI:

InChI=1/C16H14BrNO/c1-18-14(11-7-9-13(17)10-8-11)15(18)16(19)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.613 kcal/mol

Physical Properties
Molecular Weight: 316.198 g/mol	logS: -4.59481	SlogP: 3.7826	Reactive groups: 1

Topological Properties
Globularity: 0.235541	Sterimol/B1: 2.80015	Sterimol/B2: 3.04789	Sterimol/B3: 4.72251
Sterimol/B4: 8.47193	Sterimol/L: 11.5528

Surface and Volume Properties
Accessible surface: 472.634	Positive charged surface: 243.867	Negative charged surface: 228.766	Volume: 268.25
Hydrophobic surface: 438.579	Hydrophilic surface: 34.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.