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MMsINC code: MMs03066849

Type: Ionized
Formula: C₂₀H₂₄BrN₂O+

SMILES:

Brc1cc2c([nH]c(-c3cccc(C)c3OC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C20H23BrN2O/c1-13-6-5-8-16(20(13)24-2)19-15(7-3-4-11-22)17-12-14(21)9-10-18(17)23-19/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)=54.3084 kcal/mol

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

Topological Properties
Globularity: 0.0928181	Sterimol/B1: 3.28703	Sterimol/B2: 3.41011	Sterimol/B3: 3.70117
Sterimol/B4: 10.2488	Sterimol/L: 14.7078

Surface and Volume Properties
Accessible surface: 637.458	Positive charged surface: 409.589	Negative charged surface: 223.678	Volume: 361
Hydrophobic surface: 535.768	Hydrophilic surface: 101.69

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

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Parent related molecule:

MMs03066848
PUBCHEM-ZINC03741324