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MMsINC code: MMs01926412

Type: Ionized
Formula: C₁₆H₂₀FN₂O+

SMILES:

Fc1cc2c([nH]cc2C(=O)C[NH+]2CC(CCC2)C)cc1

InChI:

InChI=1/C16H19FN2O/c1-11-3-2-6-19(9-11)10-16(20)14-8-18-15-5-4-12(17)7-13(14)15/h4-5,7-8,11,18H,2-3,6,9-10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2888 kcal/mol

Physical Properties
Molecular Weight: 275.347 g/mol	logS: -3.10409	SlogP: 1.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0599826	Sterimol/B1: 2.42577	Sterimol/B2: 3.45097	Sterimol/B3: 4.73853
Sterimol/B4: 5.1838	Sterimol/L: 16.2587

Surface and Volume Properties
Accessible surface: 517.164	Positive charged surface: 340.75	Negative charged surface: 170.563	Volume: 272.625
Hydrophobic surface: 415.159	Hydrophilic surface: 102.005

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:

MMs01926411
IBS-ZINC05163871