MMsINC Database Search


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MMsINC code: MMs02628219

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1ccccc1C(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C16H16BrNO/c1-12(13-7-3-2-4-8-13)11-18-16(19)14-9-5-6-10-15(14)17/h2-10,12H,11H2,1H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7906 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.65254	SlogP: 3.9826	Reactive groups: 0

Topological Properties
Globularity: 0.0574728	Sterimol/B1: 2.30534	Sterimol/B2: 2.42785	Sterimol/B3: 4.89745
Sterimol/B4: 6.84867	Sterimol/L: 16.4346

Surface and Volume Properties
Accessible surface: 527.503	Positive charged surface: 265.488	Negative charged surface: 262.015	Volume: 278.25
Hydrophobic surface: 482.625	Hydrophilic surface: 44.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.