MMsINC Database Search


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MMsINC code: MMs00242318

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1cccc(F)c1C(=O)N1CCC(O)(CC1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.382 kcal/mol

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

Topological Properties
Globularity: 0.125132	Sterimol/B1: 2.72719	Sterimol/B2: 3.39529	Sterimol/B3: 3.79316
Sterimol/B4: 5.99681	Sterimol/L: 15.1147

Surface and Volume Properties
Accessible surface: 509.065	Positive charged surface: 305.489	Negative charged surface: 203.576	Volume: 285.625
Hydrophobic surface: 437.399	Hydrophilic surface: 71.666

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.