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MMsINC code: MMs00142816

Type: Ionized
Formula: C₁₉H₂₃Br₂N₂O₃+

SMILES:

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

InChI:

InChI=1/C19H22Br2N2O3/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(26)11-22(5-7-24)6-8-25/h1-4,9-10,15,24-26H,5-8,11-12H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8206 kcal/mol

Physical Properties
Molecular Weight: 487.212 g/mol	logS: -4.86213	SlogP: 1.8163	Reactive groups: 0

Topological Properties
Globularity: 0.136534	Sterimol/B1: 3.00634	Sterimol/B2: 3.13559	Sterimol/B3: 5.41055
Sterimol/B4: 9.8977	Sterimol/L: 14.6505

Surface and Volume Properties
Accessible surface: 661.162	Positive charged surface: 360.62	Negative charged surface: 289.674	Volume: 389
Hydrophobic surface: 561.132	Hydrophilic surface: 100.03

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00142815
ASINEX-ZINC00626537