MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03066875

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₂+

SMILES:

Brc1c2[nH]c(-c3ccc(OC)cc3OC)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H23BrN2O2/c1-24-13-9-10-16(18(12-13)25-2)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)=59.5122 kcal/mol

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

Topological Properties
Globularity: 0.228666	Sterimol/B1: 2.50977	Sterimol/B2: 6.45808	Sterimol/B3: 7.13826
Sterimol/B4: 8.57095	Sterimol/L: 15.3651

Surface and Volume Properties
Accessible surface: 672.021	Positive charged surface: 467.457	Negative charged surface: 199.623	Volume: 366.75
Hydrophobic surface: 567.843	Hydrophilic surface: 104.178

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:

MMs03066874
PUBCHEM-ZINC03741376