MMsINC Database Search


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MMsINC code: MMs00658419

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccc(cc1)C(NC(=O)Cc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO2/c1-26-20-13-7-16(8-14-20)15-21(25)24-22(17-5-3-2-4-6-17)18-9-11-19(23)12-10-18/h2-14,22H,15H2,1H3,(H,24,25)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5907 kcal/mol

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

Topological Properties
Globularity: 0.10164	Sterimol/B1: 2.93305	Sterimol/B2: 4.8574	Sterimol/B3: 5.22425
Sterimol/B4: 7.01749	Sterimol/L: 18.9175

Surface and Volume Properties
Accessible surface: 664.843	Positive charged surface: 360.549	Negative charged surface: 304.294	Volume: 366.875
Hydrophobic surface: 625.932	Hydrophilic surface: 38.911

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.