MMsINC Database Search


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MMsINC code: MMs01924959

Type: Ionized
Formula: C₁₆H₂₀FN₂O+

SMILES:

Fc1cc2c([nH]cc2C(=O)C[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C16H19FN2O/c1-11-4-6-19(7-5-11)10-16(20)14-9-18-15-3-2-12(17)8-13(14)15/h2-3,8-9,11,18H,4-7,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3647 kcal/mol

Physical Properties
Molecular Weight: 275.347 g/mol	logS: -3.41754	SlogP: 1.8045	Reactive groups: 0

Topological Properties
Globularity: 0.0467859	Sterimol/B1: 3.32843	Sterimol/B2: 3.40809	Sterimol/B3: 3.78311
Sterimol/B4: 5.3066	Sterimol/L: 16.5307

Surface and Volume Properties
Accessible surface: 515.995	Positive charged surface: 342.777	Negative charged surface: 167.526	Volume: 273.5
Hydrophobic surface: 411.912	Hydrophilic surface: 104.083

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

search links for this molecule:

Parent related molecule:

MMs01924958
IBS-ZINC05155834