MMsINC Database Search


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MMsINC code: MMs00242280

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)C(=O)N1CCC(O)(CC1)c1cccnc1

InChI:

InChI=1/C17H17FN2O2/c18-15-5-3-13(4-6-15)16(21)20-10-7-17(22,8-11-20)14-2-1-9-19-12-14/h1-6,9,12,22H,7-8,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8239 kcal/mol

Physical Properties
Molecular Weight: 300.333 g/mol	logS: -2.5796	SlogP: 2.656	Reactive groups: 0

Topological Properties
Globularity: 0.124095	Sterimol/B1: 2.54604	Sterimol/B2: 3.43548	Sterimol/B3: 4.1865
Sterimol/B4: 5.73584	Sterimol/L: 15.4786

Surface and Volume Properties
Accessible surface: 510.041	Positive charged surface: 319.618	Negative charged surface: 190.423	Volume: 279.25
Hydrophobic surface: 435.568	Hydrophilic surface: 74.473

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.