MMsINC Database Search


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MMsINC code: MMs00286960

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccc(OCCCCC)cc1

InChI:

InChI=1/C18H20BrNO2/c1-2-3-6-13-22-15-11-9-14(10-12-15)20-18(21)16-7-4-5-8-17(16)19/h4-5,7-12H,2-3,6,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.094 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -6.05506	SlogP: 5.2704	Reactive groups: 0

Topological Properties
Globularity: 0.0131588	Sterimol/B1: 2.50097	Sterimol/B2: 3.61896	Sterimol/B3: 3.83201
Sterimol/B4: 6.29023	Sterimol/L: 20.7768

Surface and Volume Properties
Accessible surface: 614.216	Positive charged surface: 358.176	Negative charged surface: 256.04	Volume: 320.875
Hydrophobic surface: 559.864	Hydrophilic surface: 54.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.