MMsINC Database Search


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MMsINC code: MMs00085419

Type: Neutral
Formula: C₁₇H₂₃FN₂O₃

SMILES:

Fc1cc(NC(=O)CCN2CC(CCC2)C(OCC)=O)ccc1

InChI:

InChI=1/C17H23FN2O3/c1-2-23-17(22)13-5-4-9-20(12-13)10-8-16(21)19-15-7-3-6-14(18)11-15/h3,6-7,11,13H,2,4-5,8-10,12H2,1H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7466 kcal/mol

Physical Properties
Molecular Weight: 322.38 g/mol	logS: -2.706	SlogP: 2.4294	Reactive groups: 0

Topological Properties
Globularity: 0.0190662	Sterimol/B1: 2.80038	Sterimol/B2: 3.35131	Sterimol/B3: 3.68502
Sterimol/B4: 5.59046	Sterimol/L: 20.53

Surface and Volume Properties
Accessible surface: 610.673	Positive charged surface: 422.111	Negative charged surface: 188.562	Volume: 311.75
Hydrophobic surface: 511.79	Hydrophilic surface: 98.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00085420
ASINEX-ZINC00178116