MMsINC Database Search


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MMsINC code: MMs01865846

Type: Neutral
Formula: C₂₀H₁₇F₂N₂O+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)c1ccc(F)cc1

InChI:

InChI=1/C20H17F2N2O/c21-16-7-3-14(4-8-16)18-12-23(20-2-1-11-24(18)20)13-19(25)15-5-9-17(22)10-6-15/h3-10,12H,1-2,11,13H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.201 kcal/mol

Physical Properties
Molecular Weight: 339.365 g/mol	logS: -5.05458	SlogP: 4.08267	Reactive groups: 0

Topological Properties
Globularity: 0.0601488	Sterimol/B1: 3.17938	Sterimol/B2: 3.25085	Sterimol/B3: 4.09899
Sterimol/B4: 8.09952	Sterimol/L: 17.7801

Surface and Volume Properties
Accessible surface: 574.652	Positive charged surface: 333.526	Negative charged surface: 241.125	Volume: 315
Hydrophobic surface: 518.445	Hydrophilic surface: 56.207

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.