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MMsINC code: MMs02467771

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)=91.0585 kcal/mol

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

Topological Properties
Globularity: 0.18244	Sterimol/B1: 3.55765	Sterimol/B2: 3.66912	Sterimol/B3: 3.98341
Sterimol/B4: 6.29959	Sterimol/L: 14.3322

Surface and Volume Properties
Accessible surface: 568.825	Positive charged surface: 301.046	Negative charged surface: 267.779	Volume: 353.375
Hydrophobic surface: 524.943	Hydrophilic surface: 43.882

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

MMs02467772
NCID-ZINC05496357