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MMsINC code: MMs03066907

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₂+

SMILES:

Brc1c2[nH]c(-c3cc(OC)ccc3OC)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H23BrN2O2/c1-24-13-9-10-18(25-2)16(12-13)19-14(6-3-4-11-22)15-7-5-8-17(21)20(15)23-19/h5,7-10,12,23H,3-4,6,11,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3339 kcal/mol

Physical Properties
Molecular Weight: 404.328 g/mol	logS: -5.36665	SlogP: 4.17917	Reactive groups: 0

Topological Properties
Globularity: 0.30722	Sterimol/B1: 2.50951	Sterimol/B2: 5.65477	Sterimol/B3: 8.07347
Sterimol/B4: 8.68408	Sterimol/L: 14.7348

Surface and Volume Properties
Accessible surface: 673.718	Positive charged surface: 469.467	Negative charged surface: 199.606	Volume: 367.125
Hydrophobic surface: 569.505	Hydrophilic surface: 104.213

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs03066906
PUBCHEM-ZINC03741421