MMsINC Database Search


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MMsINC code: MMs00710965

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(=O)NCCCCc1ccccc1

InChI:

InChI=1/C17H18BrNO/c18-16-11-9-15(10-12-16)17(20)19-13-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-12H,4-5,8,13H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6283 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -5.16776	SlogP: 4.20177	Reactive groups: 0

Topological Properties
Globularity: 0.0356493	Sterimol/B1: 3.46111	Sterimol/B2: 3.61712	Sterimol/B3: 3.61926
Sterimol/B4: 4.45381	Sterimol/L: 20.1936

Surface and Volume Properties
Accessible surface: 584.79	Positive charged surface: 303.23	Negative charged surface: 281.56	Volume: 299
Hydrophobic surface: 540.348	Hydrophilic surface: 44.442

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.