MMsINC Database Search


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MMsINC code: MMs03077377

Type: Neutral
Formula: C₁₇H₁₆Br₂N₂O₂

SMILES:

Brc1cccc(Br)c1C(Nc1cc(ccc1C(=O)C)C)C(=O)N

InChI:

InChI=1/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.775 kcal/mol

Physical Properties
Molecular Weight: 440.135 g/mol	logS: -6.19477	SlogP: 4.45662	Reactive groups: 0

Topological Properties
Globularity: 0.1054	Sterimol/B1: 2.07179	Sterimol/B2: 3.7559	Sterimol/B3: 4.42221
Sterimol/B4: 8.75198	Sterimol/L: 13.9338

Surface and Volume Properties
Accessible surface: 560.141	Positive charged surface: 257.597	Negative charged surface: 302.544	Volume: 331.25
Hydrophobic surface: 469.261	Hydrophilic surface: 90.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.