MMsINC Database Search


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MMsINC code: MMs00638001

Type: Neutral
Formula: C₂₀H₂₂BrNO₂

SMILES:

Brc1ccccc1OCc1cc(ccc1)C(=O)NC1CCCCC1

InChI:

InChI=1/C20H22BrNO2/c21-18-11-4-5-12-19(18)24-14-15-7-6-8-16(13-15)20(23)22-17-9-2-1-3-10-17/h4-8,11-13,17H,1-3,9-10,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9729 kcal/mol

Physical Properties
Molecular Weight: 388.305 g/mol	logS: -5.91082	SlogP: 5.357	Reactive groups: 0

Topological Properties
Globularity: 0.0442065	Sterimol/B1: 2.39566	Sterimol/B2: 3.65625	Sterimol/B3: 6.00574
Sterimol/B4: 6.10923	Sterimol/L: 19.1877

Surface and Volume Properties
Accessible surface: 640.67	Positive charged surface: 367.558	Negative charged surface: 273.113	Volume: 348.875
Hydrophobic surface: 600.731	Hydrophilic surface: 39.939

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.