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MMsINC code: MMs03064978

Type: Ionized
Formula: C₂₁H₂₄BrN₂O+

SMILES:

Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OC)cc1C(C)C

InChI:

InChI=1/C21H23BrN2O/c1-12(2)17-11-14(25-3)5-6-15(17)20-21-16(8-9-23-20)18-10-13(22)4-7-19(18)24-21/h4-7,10-12,20,23-24H,8-9H2,1-3H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7513 kcal/mol

Physical Properties
Molecular Weight: 400.34 g/mol	logS: -6.14071	SlogP: 4.36677	Reactive groups: 0

Topological Properties
Globularity: 0.203378	Sterimol/B1: 2.50863	Sterimol/B2: 3.66387	Sterimol/B3: 4.97995
Sterimol/B4: 8.2566	Sterimol/L: 16.3575

Surface and Volume Properties
Accessible surface: 636.986	Positive charged surface: 400.173	Negative charged surface: 231.605	Volume: 364.875
Hydrophobic surface: 544.277	Hydrophilic surface: 92.709

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:

MMs03064977
PUBCHEM-ZINC03737906