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MMsINC code: MMs03066671

Type: Ionized
Formula: C₂₁H₂₆BrN₂O+

SMILES:

Brc1cc(-c2[nH]c3c(cccc3CC)c2CCCC[NH3+])c(OC)cc1

InChI:

InChI=1/C21H25BrN2O/c1-3-14-7-6-9-16-17(8-4-5-12-23)21(24-20(14)16)18-13-15(22)10-11-19(18)25-2/h6-7,9-11,13,24H,3-5,8,12,23H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6653 kcal/mol

Physical Properties
Molecular Weight: 402.356 g/mol	logS: -5.99196	SlogP: 4.73294	Reactive groups: 0

Topological Properties
Globularity: 0.223912	Sterimol/B1: 4.44961	Sterimol/B2: 5.09512	Sterimol/B3: 6.81572
Sterimol/B4: 7.03278	Sterimol/L: 14.9468

Surface and Volume Properties
Accessible surface: 674.784	Positive charged surface: 452.642	Negative charged surface: 218.349	Volume: 376.625
Hydrophobic surface: 559.509	Hydrophilic surface: 115.275

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:

MMs03066670
PUBCHEM-ZINC03741019