MMsINC Database Search


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MMsINC code: MMs00097444

Type: Neutral
Formula: C₁₅H₁₄BrNO

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C15H14BrNO/c1-2-11-6-3-4-9-14(11)17-15(18)12-7-5-8-13(16)10-12/h3-10H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0588 kcal/mol

Physical Properties
Molecular Weight: 304.187 g/mol	logS: -5.12095	SlogP: 4.26377	Reactive groups: 0

Topological Properties
Globularity: 0.0338006	Sterimol/B1: 2.243	Sterimol/B2: 2.55854	Sterimol/B3: 3.43239
Sterimol/B4: 7.36025	Sterimol/L: 14.0313

Surface and Volume Properties
Accessible surface: 488.746	Positive charged surface: 227.44	Negative charged surface: 261.307	Volume: 262.125
Hydrophobic surface: 440.353	Hydrophilic surface: 48.393

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.