MMsINC Database Search


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MMsINC code: MMs01618900

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O₂

SMILES:

FC(F)Oc1ccccc1NC(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16F2N2O2/c19-18(20)24-16-8-4-3-7-15(16)22-17(23)10-9-12-11-21-14-6-2-1-5-13(12)14/h1-8,11,18,21H,9-10H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.672 kcal/mol

Physical Properties
Molecular Weight: 330.334 g/mol	logS: -3.72241	SlogP: 4.76047	Reactive groups: 0

Topological Properties
Globularity: 0.0688679	Sterimol/B1: 2.20341	Sterimol/B2: 3.33432	Sterimol/B3: 5.51417
Sterimol/B4: 6.20621	Sterimol/L: 16.7202

Surface and Volume Properties
Accessible surface: 576.496	Positive charged surface: 322.279	Negative charged surface: 249.498	Volume: 299.75
Hydrophobic surface: 407.638	Hydrophilic surface: 168.858

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