MMsINC Database Search


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MMsINC code: MMs02798368

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CCC(O)(CC1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9814 kcal/mol

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

Topological Properties
Globularity: 0.110811	Sterimol/B1: 2.896	Sterimol/B2: 3.02556	Sterimol/B3: 5.09828
Sterimol/B4: 5.58731	Sterimol/L: 15.2727

Surface and Volume Properties
Accessible surface: 511.51	Positive charged surface: 319.984	Negative charged surface: 191.526	Volume: 279.125
Hydrophobic surface: 436.809	Hydrophilic surface: 74.701

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.