MMsINC Database Search


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MMsINC code: MMs00487440

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1cc(ccc1F)C(=O)NCCc1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.623 kcal/mol

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

Topological Properties
Globularity: 0.0637203	Sterimol/B1: 2.09302	Sterimol/B2: 3.98262	Sterimol/B3: 4.04528
Sterimol/B4: 8.30317	Sterimol/L: 17.2254

Surface and Volume Properties
Accessible surface: 556.088	Positive charged surface: 294.418	Negative charged surface: 256.675	Volume: 292.75
Hydrophobic surface: 484.835	Hydrophilic surface: 71.253

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.