MMsINC Database Search


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MMsINC code: MMs00658420

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccccc1C(NC(=O)Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO2/c1-26-18-13-11-16(12-14-18)15-21(25)24-22(17-7-3-2-4-8-17)19-9-5-6-10-20(19)23/h2-14,22H,15H2,1H3,(H,24,25)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0133 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -6.26905	SlogP: 5.00147	Reactive groups: 0

Topological Properties
Globularity: 0.0956014	Sterimol/B1: 4.43112	Sterimol/B2: 4.72067	Sterimol/B3: 5.07375
Sterimol/B4: 5.85804	Sterimol/L: 17.8036

Surface and Volume Properties
Accessible surface: 645.716	Positive charged surface: 356.769	Negative charged surface: 288.947	Volume: 365
Hydrophobic surface: 611.821	Hydrophilic surface: 33.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.