MMsINC Database Search


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MMsINC code: MMs00257323

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(NC(=O)CCCCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H19BrN2O3/c21-14-9-11-15(12-10-14)22-18(24)8-2-1-5-13-23-19(25)16-6-3-4-7-17(16)20(23)26/h3-4,6-7,9-12H,1-2,5,8,13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1889 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.50878	SlogP: 4.2442	Reactive groups: 0

Topological Properties
Globularity: 0.0365257	Sterimol/B1: 3.15324	Sterimol/B2: 3.52685	Sterimol/B3: 5.01666
Sterimol/B4: 5.29511	Sterimol/L: 21.754

Surface and Volume Properties
Accessible surface: 672.931	Positive charged surface: 355.087	Negative charged surface: 317.844	Volume: 356.75
Hydrophobic surface: 554.438	Hydrophilic surface: 118.493

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

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Ions/Tautomers related molecules: no related molecules available.