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MMsINC code: MMs02257786

Type: Ionized
Formula: C₁₆H₂₂FN₂O₂+

SMILES:

Fc1cc2c([nH]cc2CC([NH3+])C(OCCCCC)=O)cc1

InChI:

InChI=1/C16H21FN2O2/c1-2-3-4-7-21-16(20)14(18)8-11-10-19-15-6-5-12(17)9-13(11)15/h5-6,9-10,14,19H,2-4,7-8,18H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5097 kcal/mol

Physical Properties
Molecular Weight: 293.362 g/mol	logS: -3.63935	SlogP: 2.19337	Reactive groups: 0

Topological Properties
Globularity: 0.0472619	Sterimol/B1: 3.03722	Sterimol/B2: 3.72986	Sterimol/B3: 4.34032
Sterimol/B4: 5.83277	Sterimol/L: 17.3265

Surface and Volume Properties
Accessible surface: 573.826	Positive charged surface: 399.33	Negative charged surface: 171.38	Volume: 292.5
Hydrophobic surface: 421.165	Hydrophilic surface: 152.661

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

search links for this molecule:

Parent related molecule:

MMs02257785
NCID-ZINC01605586