MMsINC Database Search


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MMsINC code: MMs03024439

Type: Neutral
Formula: C₁₆H₂₂BrNO₂

SMILES:

Brc1cc(C(=O)CC)c(OCCN2CCCCC2)cc1

InChI:

InChI=1/C16H22BrNO2/c1-2-15(19)14-12-13(17)6-7-16(14)20-11-10-18-8-4-3-5-9-18/h6-7,12H,2-5,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0782 kcal/mol

Physical Properties
Molecular Weight: 340.261 g/mol	logS: -3.69173	SlogP: 3.9065	Reactive groups: 0

Topological Properties
Globularity: 0.119549	Sterimol/B1: 2.19819	Sterimol/B2: 3.71145	Sterimol/B3: 4.26582
Sterimol/B4: 9.09214	Sterimol/L: 14.7063

Surface and Volume Properties
Accessible surface: 567.376	Positive charged surface: 372.464	Negative charged surface: 194.912	Volume: 306.625
Hydrophobic surface: 525.176	Hydrophilic surface: 42.2

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs03024440
PUBCHEM-ZINC03621498