MMsINC Database Search


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MMsINC code: MMs00497480

Type: Neutral
Formula: C₂₀H₁₅F₂N₂+

SMILES:

Fc1ccc(cc1)-c1[nH+]c2c(n1Cc1ccc(F)cc1)cccc2

InChI:

InChI=1/C20H14F2N2/c21-16-9-5-14(6-10-16)13-24-19-4-2-1-3-18(19)23-20(24)15-7-11-17(22)12-8-15/h1-12H,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1856 kcal/mol

Physical Properties
Molecular Weight: 321.35 g/mol	logS: -6.71772	SlogP: 4.7153	Reactive groups: 0

Topological Properties
Globularity: 0.181698	Sterimol/B1: 3.11965	Sterimol/B2: 4.24795	Sterimol/B3: 4.27558
Sterimol/B4: 5.97144	Sterimol/L: 13.7442

Surface and Volume Properties
Accessible surface: 526.38	Positive charged surface: 296.152	Negative charged surface: 230.228	Volume: 304.375
Hydrophobic surface: 483.318	Hydrophilic surface: 43.062

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

MMs00497481
CHEMBLOCK-ZINC00099201