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MMsINC code: MMs01880715

Type: Ionized
Formula: C₁₉H₁₇BrN₃O+

SMILES:

Brc1cc2c(N(C)C(=O)C23[NH2+]CCc2c3[nH]c3c2cccc3)cc1

InChI:

InChI=1/C19H16BrN3O/c1-23-16-7-6-11(20)10-14(16)19(18(23)24)17-13(8-9-21-19)12-4-2-3-5-15(12)22-17/h2-7,10,21-22H,8-9H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.597 kcal/mol

Physical Properties
Molecular Weight: 383.269 g/mol	logS: -4.83091	SlogP: 2.58137	Reactive groups: 0

Topological Properties
Globularity: 0.256253	Sterimol/B1: 2.33714	Sterimol/B2: 4.846	Sterimol/B3: 5.419
Sterimol/B4: 8.89697	Sterimol/L: 13.7725

Surface and Volume Properties
Accessible surface: 568.003	Positive charged surface: 326.943	Negative charged surface: 235.833	Volume: 325.25
Hydrophobic surface: 493.521	Hydrophilic surface: 74.482

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:

MMs01880714
IBS-ZINC04090865