MMsINC Database Search


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MMsINC code: MMs00455248

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₂

SMILES:

Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)Nc1ccccc1

InChI:

InChI=1/C18H18F2N2O2/c1-11(2)16(18(24)21-12-7-4-3-5-8-12)22-17(23)15-13(19)9-6-10-14(15)20/h3-11,16H,1-2H3,(H,21,24)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4553 kcal/mol

Physical Properties
Molecular Weight: 332.35 g/mol	logS: -4.84815	SlogP: 3.3579	Reactive groups: 0

Topological Properties
Globularity: 0.0793347	Sterimol/B1: 2.45894	Sterimol/B2: 3.04718	Sterimol/B3: 4.04714
Sterimol/B4: 7.92755	Sterimol/L: 16.5789

Surface and Volume Properties
Accessible surface: 564.86	Positive charged surface: 308.959	Negative charged surface: 255.9	Volume: 306.5
Hydrophobic surface: 472.545	Hydrophilic surface: 92.315

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

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.