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MMsINC code: MMs01875400

Type: Ionized
Formula: C₁₉H₁₈BrN₂O₂+

SMILES:

Brc1cc(ccc1)C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-9,16-17,21-22H,10H2,1H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1008 kcal/mol

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

Topological Properties
Globularity: 0.119776	Sterimol/B1: 2.44094	Sterimol/B2: 3.82302	Sterimol/B3: 5.2333
Sterimol/B4: 10.3848	Sterimol/L: 14.6061

Surface and Volume Properties
Accessible surface: 603.055	Positive charged surface: 338.553	Negative charged surface: 258.705	Volume: 333.25
Hydrophobic surface: 529.185	Hydrophilic surface: 73.87

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

search links for this molecule:

Parent related molecule:

MMs01875399
IBS-ZINC04027812