MMsINC Database Search


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MMsINC code: MMs01641067

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₃

SMILES:

Brc1ccccc1C(=O)NCC(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C19H20BrN3O3/c1-12-6-5-9-16(13(12)2)23-18(25)11-21-17(24)10-22-19(26)14-7-3-4-8-15(14)20/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.662 kcal/mol

Physical Properties
Molecular Weight: 418.291 g/mol	logS: -5.42479	SlogP: 2.55064	Reactive groups: 0

Topological Properties
Globularity: 0.00829215	Sterimol/B1: 2.54295	Sterimol/B2: 3.14705	Sterimol/B3: 3.6486
Sterimol/B4: 5.57391	Sterimol/L: 21.6187

Surface and Volume Properties
Accessible surface: 658.827	Positive charged surface: 362.638	Negative charged surface: 296.189	Volume: 354.875
Hydrophobic surface: 536.376	Hydrophilic surface: 122.451

Pharmacophoric Properties
Hydrogen bond donors: 3	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.