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MMsINC code: MMs03066050

Type: Ionized
Formula: C₂₀H₂₄BrN₂O+

SMILES:

Brc1cc(-c2[nH]c3c(cccc3C)c2CCCC[NH3+])c(OC)cc1

InChI:

InChI=1/C20H23BrN2O/c1-13-6-5-8-15-16(7-3-4-11-22)20(23-19(13)15)17-12-14(21)9-10-18(17)24-2/h5-6,8-10,12,23H,3-4,7,11,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8181 kcal/mol

Physical Properties
Molecular Weight: 388.329 g/mol	logS: -5.47674	SlogP: 4.47899	Reactive groups: 0

Topological Properties
Globularity: 0.22036	Sterimol/B1: 5.1496	Sterimol/B2: 5.25666	Sterimol/B3: 6.15547
Sterimol/B4: 6.97216	Sterimol/L: 14.8427

Surface and Volume Properties
Accessible surface: 655.402	Positive charged surface: 431.278	Negative charged surface: 219.21	Volume: 357.75
Hydrophobic surface: 558.82	Hydrophilic surface: 96.582

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03066049
PUBCHEM-ZINC03739826