MMsINC Database Search


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MMsINC code: MMs01674864

Type: Neutral
Formula: C₁₇H₂₁FN₂O₃

SMILES:

Fc1ccc(OCCN2C(=O)C3(NC2=O)CCCCCC3)cc1

InChI:

InChI=1/C17H21FN2O3/c18-13-5-7-14(8-6-13)23-12-11-20-15(21)17(19-16(20)22)9-3-1-2-4-10-17/h5-8H,1-4,9-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5485 kcal/mol

Physical Properties
Molecular Weight: 320.364 g/mol	logS: -4.16055	SlogP: 2.8493	Reactive groups: 0

Topological Properties
Globularity: 0.0972822	Sterimol/B1: 2.87644	Sterimol/B2: 3.36733	Sterimol/B3: 4.86083
Sterimol/B4: 5.79888	Sterimol/L: 15.9496

Surface and Volume Properties
Accessible surface: 541.128	Positive charged surface: 342.462	Negative charged surface: 198.666	Volume: 297.125
Hydrophobic surface: 467.907	Hydrophilic surface: 73.221

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.