MMsINC Database Search


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MMsINC code: MMs01277674

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1cc(OCCN2C(=O)C(NC2=O)(CC)c2ccccc2)ccc1

InChI:

InChI=1/C19H19BrN2O3/c1-2-19(14-7-4-3-5-8-14)17(23)22(18(24)21-19)11-12-25-16-10-6-9-15(20)13-16/h3-10,13H,2,11-12H2,1H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4793 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.26648	SlogP: 3.9967	Reactive groups: 0

Topological Properties
Globularity: 0.104519	Sterimol/B1: 2.55024	Sterimol/B2: 3.63039	Sterimol/B3: 5.04054
Sterimol/B4: 6.64794	Sterimol/L: 17.3103

Surface and Volume Properties
Accessible surface: 600.059	Positive charged surface: 303.035	Negative charged surface: 297.025	Volume: 341.625
Hydrophobic surface: 511.533	Hydrophilic surface: 88.526

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.