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MMsINC code: MMs00533098

Type: Neutral
Formula: C₂₁H₂₁FN₂O₄

SMILES:

Fc1ccc(cc1)C1N(CCNCCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21FN2O4/c22-16-8-6-14(7-9-16)18-17(19(26)15-4-2-1-3-5-15)20(27)21(28)24(18)12-10-23-11-13-25/h1-9,17-18,23,25H,10-13H2/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2872 kcal/mol

Physical Properties
Molecular Weight: 384.407 g/mol	logS: -3.62032	SlogP: 1.4546	Reactive groups: 0

Topological Properties
Globularity: 0.120056	Sterimol/B1: 3.09985	Sterimol/B2: 3.82268	Sterimol/B3: 5.51675
Sterimol/B4: 8.83136	Sterimol/L: 17.7925

Surface and Volume Properties
Accessible surface: 660.452	Positive charged surface: 379.962	Negative charged surface: 280.49	Volume: 357
Hydrophobic surface: 496.935	Hydrophilic surface: 163.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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