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MMsINC code: MMs00642469

Type: Ionized
Formula: C₁₉H₂₁Br₂N₂O+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCCC1

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/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8064 kcal/mol

Physical Properties
Molecular Weight: 453.198 g/mol	logS: -5.81959	SlogP: 3.6255	Reactive groups: 0

Topological Properties
Globularity: 0.0616737	Sterimol/B1: 2.9538	Sterimol/B2: 3.21448	Sterimol/B3: 3.57719
Sterimol/B4: 10.0386	Sterimol/L: 15.897

Surface and Volume Properties
Accessible surface: 634.599	Positive charged surface: 323.536	Negative charged surface: 300.156	Volume: 366.375
Hydrophobic surface: 590.16	Hydrophilic surface: 44.439

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00642468
CHEMBRIDGE-ZINC00727551