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MMsINC code: MMs01875414

Type: Ionized
Formula: C₁₉H₁₈BrN₂O₂+

SMILES:

Brc1ccccc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-13-11-6-3-5-9-15(11)21-18(13)17(22-16)12-7-2-4-8-14(12)20/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)=52.0706 kcal/mol

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

Topological Properties
Globularity: 0.161586	Sterimol/B1: 2.12535	Sterimol/B2: 3.68086	Sterimol/B3: 5.3269
Sterimol/B4: 10.5903	Sterimol/L: 13.3365

Surface and Volume Properties
Accessible surface: 594.144	Positive charged surface: 336.085	Negative charged surface: 253.672	Volume: 333.5
Hydrophobic surface: 519.012	Hydrophilic surface: 75.132

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:

MMs01875413
IBS-ZINC04027863