MMsINC Database Search


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MMsINC code: MMs00852484

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cccc(F)c1C(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C18H16F2N2O/c1-12-11-13-5-2-3-8-16(13)22(12)10-9-21-18(23)17-14(19)6-4-7-15(17)20/h2-8,11H,9-10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6835 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -4.41261	SlogP: 3.92432	Reactive groups: 0

Topological Properties
Globularity: 0.0293206	Sterimol/B1: 2.23429	Sterimol/B2: 2.74423	Sterimol/B3: 4.06048
Sterimol/B4: 8.31902	Sterimol/L: 16.8569

Surface and Volume Properties
Accessible surface: 562.059	Positive charged surface: 288.455	Negative charged surface: 268.04	Volume: 293
Hydrophobic surface: 514.646	Hydrophilic surface: 47.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.