MMsINC Database Search


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MMsINC code: MMs02002044

Type: Neutral
Formula: C₂₁H₁₆F₂N₃O+

SMILES:

Fc1ccc(cc1)-c1[nH]c2[n+](ccc(c2)C)c1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C21H15F2N3O/c1-13-10-11-26-18(12-13)24-19(14-2-6-16(22)7-3-14)20(26)25-21(27)15-4-8-17(23)9-5-15/h2-12H,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.137 kcal/mol

Physical Properties
Molecular Weight: 364.375 g/mol	logS: -7.32321	SlogP: 4.25932	Reactive groups: 0

Topological Properties
Globularity: 0.0738434	Sterimol/B1: 3.33008	Sterimol/B2: 3.51416	Sterimol/B3: 3.77557
Sterimol/B4: 9.31974	Sterimol/L: 15.453

Surface and Volume Properties
Accessible surface: 606.134	Positive charged surface: 329.27	Negative charged surface: 276.864	Volume: 331.875
Hydrophobic surface: 527.082	Hydrophilic surface: 79.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.