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MMsINC code: MMs00642468

Type: Neutral
Formula: C₁₉H₂₀Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN1CCCC1

InChI:

InChI=1/C19H20Br2N2O/c20-13-3-5-18-16(9-13)17-10-14(21)4-6-19(17)23(18)12-15(24)11-22-7-1-2-8-22/h3-6,9-10,15,24H,1-2,7-8,11-12H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4693 kcal/mol

Physical Properties
Molecular Weight: 452.19 g/mol	logS: -5.84398	SlogP: 5.0426	Reactive groups: 0

Topological Properties
Globularity: 0.0725131	Sterimol/B1: 3.20776	Sterimol/B2: 3.23857	Sterimol/B3: 4.21507
Sterimol/B4: 9.74588	Sterimol/L: 15.6561

Surface and Volume Properties
Accessible surface: 630.539	Positive charged surface: 308.018	Negative charged surface: 310.796	Volume: 358.25
Hydrophobic surface: 610.063	Hydrophilic surface: 20.476

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

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Ions/Tautomers related molecules

MMs00642469
CHEMBRIDGE-ZINC00727551