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MMsINC code: MMs00558377

Type: Ionized
Formula: C₁₆H₂₀BrN₂O₄+

SMILES:

Brc1ccc(cc1)C1N(CC[NH2+]CCO)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C16H19BrN2O4/c1-10(21)13-14(11-2-4-12(17)5-3-11)19(16(23)15(13)22)8-6-18-7-9-20/h2-5,13-14,18,20H,6-9H2,1H3/p+1/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6069 kcal/mol

Physical Properties
Molecular Weight: 384.25 g/mol	logS: -2.6308	SlogP: -0.2421	Reactive groups: 0

Topological Properties
Globularity: 0.118234	Sterimol/B1: 3.15102	Sterimol/B2: 4.60583	Sterimol/B3: 4.78559
Sterimol/B4: 7.58586	Sterimol/L: 15.0796

Surface and Volume Properties
Accessible surface: 583.133	Positive charged surface: 341.165	Negative charged surface: 241.968	Volume: 324.125
Hydrophobic surface: 403.6	Hydrophilic surface: 179.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00558370
CHEMBLOCK-ZINC04576459