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MMsINC code: MMs02208817

Type: Neutral
Formula: C₁₆H₁₆BrNO

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCCC)cc1

InChI:

InChI=1/C16H16BrNO/c1-2-10-18-15-9-8-13(17)11-14(15)16(19)12-6-4-3-5-7-12/h3-9,11,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1991 kcal/mol

Physical Properties
Molecular Weight: 318.214 g/mol	logS: -4.87352	SlogP: 4.502	Reactive groups: 0

Topological Properties
Globularity: 0.167905	Sterimol/B1: 2.52254	Sterimol/B2: 4.15536	Sterimol/B3: 4.23332
Sterimol/B4: 10.2123	Sterimol/L: 12.2057

Surface and Volume Properties
Accessible surface: 531.979	Positive charged surface: 265.483	Negative charged surface: 266.496	Volume: 282.875
Hydrophobic surface: 469.18	Hydrophilic surface: 62.799

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.