MMsINC Database Search


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MMsINC code: MMs02066024

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₃

SMILES:

Brc1cc(OC)c2OC3(N(Cc4ccccc4)C(=O)NC(C3)c2c1)C

InChI:

InChI=1/C19H19BrN2O3/c1-19-10-15(14-8-13(20)9-16(24-2)17(14)25-19)21-18(23)22(19)11-12-6-4-3-5-7-12/h3-9,15H,10-11H2,1-2H3,(H,21,23)/t15-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2491 kcal/mol

Physical Properties
Molecular Weight: 403.276 g/mol	logS: -5.10791	SlogP: 4.5848	Reactive groups: 0

Topological Properties
Globularity: 0.40099	Sterimol/B1: 2.41759	Sterimol/B2: 3.25509	Sterimol/B3: 6.54922
Sterimol/B4: 8.78023	Sterimol/L: 10.8535

Surface and Volume Properties
Accessible surface: 550.814	Positive charged surface: 325.371	Negative charged surface: 225.442	Volume: 337.25
Hydrophobic surface: 465.257	Hydrophilic surface: 85.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.