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MMsINC code: MMs03956589

Type: Neutral
Formula: C₁₆H₂₁FN₂O₃

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)CC(CC(O)=O)C)cc1

InChI:

InChI=1/C16H21FN2O3/c1-12(11-16(21)22)10-15(20)19-8-6-18(7-9-19)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.34 kcal/mol

Physical Properties
Molecular Weight: 308.353 g/mol	logS: -2.29936	SlogP: 1.9752	Reactive groups: 0

Topological Properties
Globularity: 0.0599171	Sterimol/B1: 3.07966	Sterimol/B2: 3.13451	Sterimol/B3: 4.2279
Sterimol/B4: 4.96203	Sterimol/L: 18.0738

Surface and Volume Properties
Accessible surface: 542.924	Positive charged surface: 359.178	Negative charged surface: 183.746	Volume: 289.625
Hydrophobic surface: 397.652	Hydrophilic surface: 145.272

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03956590
VITASM-ZINC04682698