MMsINC Database Search


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MMsINC code: MMs03637470

Type: Neutral
Formula: C₂₀H₁₈F₃N₂O₂+

SMILES:

Fc1cc(OC)ccc1-c1n(c2[n+](c1)CCC2)-c1ccc(OC(F)F)cc1

InChI:

InChI=1/C20H18F3N2O2/c1-26-15-8-9-16(17(21)11-15)18-12-24-10-2-3-19(24)25(18)13-4-6-14(7-5-13)27-20(22)23/h4-9,11-12,20H,2-3,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.545 kcal/mol

Physical Properties
Molecular Weight: 375.37 g/mol	logS: -4.66884	SlogP: 4.81337	Reactive groups: 0

Topological Properties
Globularity: 0.0884606	Sterimol/B1: 3.364	Sterimol/B2: 3.87891	Sterimol/B3: 5.95371
Sterimol/B4: 8.083	Sterimol/L: 15.0367

Surface and Volume Properties
Accessible surface: 603.878	Positive charged surface: 406.879	Negative charged surface: 196.999	Volume: 334.875
Hydrophobic surface: 474.088	Hydrophilic surface: 129.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.