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MMsINC code: MMs03065324

Type: Ionized
Formula: C₂₁H₂₄BrN₂O+

SMILES:

Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OCCCC)ccc1

InChI:

InChI=1/C21H23BrN2O/c1-2-3-11-25-16-6-4-5-14(12-16)20-21-17(9-10-23-20)18-13-15(22)7-8-19(18)24-21/h4-8,12-13,20,23-24H,2-3,9-11H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6147 kcal/mol

Physical Properties
Molecular Weight: 400.34 g/mol	logS: -5.68055	SlogP: 4.41367	Reactive groups: 0

Topological Properties
Globularity: 0.053841	Sterimol/B1: 2.36372	Sterimol/B2: 5.06904	Sterimol/B3: 5.88645
Sterimol/B4: 6.05669	Sterimol/L: 21.2027

Surface and Volume Properties
Accessible surface: 663.623	Positive charged surface: 421.903	Negative charged surface: 236.507	Volume: 368.625
Hydrophobic surface: 582.448	Hydrophilic surface: 81.175

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

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Parent related molecule:

MMs03065323
PUBCHEM-ZINC03738365