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MMsINC code: MMs03041423

Type: Ionized
Formula: C₁₉H₂₁BrFN₂O+

SMILES:

Brc1cc(-c2[nH]c3c(cc(F)cc3)c2CCCC[NH3+])c(OC)cc1

InChI:

InChI=1/C19H20BrFN2O/c1-24-18-8-5-12(20)10-16(18)19-14(4-2-3-9-22)15-11-13(21)6-7-17(15)23-19/h5-8,10-11,23H,2-4,9,22H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5263 kcal/mol

Physical Properties
Molecular Weight: 392.292 g/mol	logS: -5.61125	SlogP: 4.30967	Reactive groups: 0

Topological Properties
Globularity: 0.257434	Sterimol/B1: 2.366	Sterimol/B2: 3.18206	Sterimol/B3: 8.7015
Sterimol/B4: 9.56791	Sterimol/L: 14.1471

Surface and Volume Properties
Accessible surface: 633.97	Positive charged surface: 395.071	Negative charged surface: 233.997	Volume: 344.875
Hydrophobic surface: 531.49	Hydrophilic surface: 102.48

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:

MMs03041422
PUBCHEM-ZINC03686066