MMsINC Database Search


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MMsINC code: MMs01359090

Type: Neutral
Formula: C₁₈H₁₅F₂N₂O₂+

SMILES:

FC(F)Oc1ccc(NC(=O)C[n+]2cc3c(cccc3)cc2)cc1

InChI:

InChI=1/C18H14F2N2O2/c19-18(20)24-16-7-5-15(6-8-16)21-17(23)12-22-10-9-13-3-1-2-4-14(13)11-22/h1-11,18H,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.785 kcal/mol

Physical Properties
Molecular Weight: 329.326 g/mol	logS: -4.00492	SlogP: 4.0537	Reactive groups: 0

Topological Properties
Globularity: 0.0769112	Sterimol/B1: 2.69522	Sterimol/B2: 3.5909	Sterimol/B3: 4.08759
Sterimol/B4: 5.94504	Sterimol/L: 17.866

Surface and Volume Properties
Accessible surface: 569.15	Positive charged surface: 324.498	Negative charged surface: 233.832	Volume: 294.625
Hydrophobic surface: 411.738	Hydrophilic surface: 157.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.