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MMsINC code: MMs02983074

Type: Ionized
Formula: C₁₉H₁₈BrN₂O₂+

SMILES:

Brc1ccc(cc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-14-13-4-2-3-5-15(13)21-18(14)17(22-16)11-6-8-12(20)9-7-11/h2-9,16-17,21-22H,10H2,1H3/p+1/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2625 kcal/mol

Physical Properties
Molecular Weight: 386.269 g/mol	logS: -4.99414	SlogP: 2.77637	Reactive groups: 0

Topological Properties
Globularity: 0.199223	Sterimol/B1: 2.30802	Sterimol/B2: 2.4453	Sterimol/B3: 5.45515
Sterimol/B4: 10.7482	Sterimol/L: 14.9487

Surface and Volume Properties
Accessible surface: 597.526	Positive charged surface: 335.558	Negative charged surface: 256.497	Volume: 334.25
Hydrophobic surface: 523.709	Hydrophilic surface: 73.817

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

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Parent related molecule:

MMs02983073
PUBCHEM-ZINC03030934