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MMsINC code: MMs03065118

Type: Ionized
Formula: C₂₀H₂₂BrN₂O+

SMILES:

Brc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCCC)cc1

InChI:

InChI=1/C20H21BrN2O/c1-2-11-24-15-6-3-13(4-7-15)19-20-16(9-10-22-19)17-12-14(21)5-8-18(17)23-20/h3-8,12,19,22-23H,2,9-11H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0753 kcal/mol

Physical Properties
Molecular Weight: 386.313 g/mol	logS: -5.16533	SlogP: 4.02357	Reactive groups: 0

Topological Properties
Globularity: 0.0742655	Sterimol/B1: 2.64115	Sterimol/B2: 4.4621	Sterimol/B3: 4.96362
Sterimol/B4: 6.70963	Sterimol/L: 18.8097

Surface and Volume Properties
Accessible surface: 632.79	Positive charged surface: 391.937	Negative charged surface: 235.865	Volume: 350.375
Hydrophobic surface: 551.645	Hydrophilic surface: 81.145

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:

MMs03065117
PUBCHEM-ZINC03738084