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MMsINC code: MMs02869328

Type: Ionized
Formula: C₁₇H₁₉Br₂N₂O₂+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH2+]CCO

InChI:

InChI=1/C17H18Br2N2O2/c18-11-1-3-16-14(7-11)15-8-12(19)2-4-17(15)21(16)10-13(23)9-20-5-6-22/h1-4,7-8,13,20,22-23H,5-6,9-10H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.406 kcal/mol

Physical Properties
Molecular Weight: 443.159 g/mol	logS: -4.93372	SlogP: 2.5025	Reactive groups: 0

Topological Properties
Globularity: 0.0687885	Sterimol/B1: 2.86037	Sterimol/B2: 3.35555	Sterimol/B3: 3.54018
Sterimol/B4: 10.1228	Sterimol/L: 15.7498

Surface and Volume Properties
Accessible surface: 624.953	Positive charged surface: 308.911	Negative charged surface: 304.455	Volume: 348.125
Hydrophobic surface: 527.707	Hydrophilic surface: 97.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02869327
PUBCHEM-ZINC02070798