MMsINC Database Search


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MMsINC code: MMs01750004

Type: Neutral
Formula: C₁₉H₁₇F₂N₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)Cc1ccc(F)cc1

InChI:

InChI=1/C19H17F2N2/c20-16-7-3-14(4-8-16)12-22-13-18(23-11-1-2-19(22)23)15-5-9-17(21)10-6-15/h3-10,13H,1-2,11-12H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0387 kcal/mol

Physical Properties
Molecular Weight: 311.355 g/mol	logS: -4.72323	SlogP: 4.24807	Reactive groups: 0

Topological Properties
Globularity: 0.100683	Sterimol/B1: 2.87572	Sterimol/B2: 3.69369	Sterimol/B3: 4.09385
Sterimol/B4: 7.9082	Sterimol/L: 14.9898

Surface and Volume Properties
Accessible surface: 536.458	Positive charged surface: 321.96	Negative charged surface: 214.498	Volume: 297.625
Hydrophobic surface: 497.229	Hydrophilic surface: 39.229

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: no related molecules available.