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MMsINC code: MMs02239281

Type: Neutral
Formula: C₁₉H₁₉Br₂NO₂

SMILES:

Brc1ccc(cc1)C1(O)CCN(CC1C(=O)c1ccc(Br)cc1)C

InChI:

InChI=1/C19H19Br2NO2/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13/h2-9,17,24H,10-12H2,1H3/t17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1 kcal/mol

Physical Properties
Molecular Weight: 453.174 g/mol	logS: -5.44091	SlogP: 4.5453	Reactive groups: 0

Topological Properties
Globularity: 0.182493	Sterimol/B1: 1.969	Sterimol/B2: 3.28202	Sterimol/B3: 4.11716
Sterimol/B4: 12.3495	Sterimol/L: 13.9854

Surface and Volume Properties
Accessible surface: 605.636	Positive charged surface: 291.212	Negative charged surface: 314.425	Volume: 353.875
Hydrophobic surface: 564.517	Hydrophilic surface: 41.119

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: 0

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Ions/Tautomers related molecules

MMs02239282
NCID-ZINC01582128