MMsINC Database Search


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MMsINC code: MMs02798375

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1cc(F)ccc1C(=O)N1CCC(O)(CC1)c1cccnc1

InChI:

InChI=1/C17H16F2N2O2/c18-13-3-4-14(15(19)10-13)16(22)21-8-5-17(23,6-9-21)12-2-1-7-20-11-12/h1-4,7,10-11,23H,5-6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6221 kcal/mol

Physical Properties
Molecular Weight: 318.323 g/mol	logS: -2.87458	SlogP: 2.7951	Reactive groups: 0

Topological Properties
Globularity: 0.135226	Sterimol/B1: 2.30929	Sterimol/B2: 3.78553	Sterimol/B3: 4.05362
Sterimol/B4: 5.85225	Sterimol/L: 15.4909

Surface and Volume Properties
Accessible surface: 517.899	Positive charged surface: 311.456	Negative charged surface: 206.443	Volume: 281
Hydrophobic surface: 444.842	Hydrophilic surface: 73.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.