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MMsINC code: MMs00496454

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cccc(F)c1C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4193 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -4.55363	SlogP: 3.72699	Reactive groups: 0

Topological Properties
Globularity: 0.0286001	Sterimol/B1: 2.13542	Sterimol/B2: 2.76929	Sterimol/B3: 4.04545
Sterimol/B4: 8.2988	Sterimol/L: 16.9601

Surface and Volume Properties
Accessible surface: 558.7	Positive charged surface: 297.665	Negative charged surface: 256.041	Volume: 291.25
Hydrophobic surface: 488.75	Hydrophilic surface: 69.95

Pharmacophoric Properties
Hydrogen bond donors: 2	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.