MMsINC Database Search


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MMsINC code: MMs00061161

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H21FN2O4/c1-12(22)15-16(13-4-2-3-5-14(13)19)21(18(24)17(15)23)7-6-20-8-10-25-11-9-20/h2-5,15-16H,6-11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5855 kcal/mol

Physical Properties
Molecular Weight: 348.374 g/mol	logS: -2.48475	SlogP: 0.911	Reactive groups: 0

Topological Properties
Globularity: 0.149239	Sterimol/B1: 2.24335	Sterimol/B2: 3.15977	Sterimol/B3: 5.07117
Sterimol/B4: 8.99861	Sterimol/L: 14.4018

Surface and Volume Properties
Accessible surface: 576.859	Positive charged surface: 370.487	Negative charged surface: 206.372	Volume: 320.875
Hydrophobic surface: 459.81	Hydrophilic surface: 117.049

Pharmacophoric Properties
Hydrogen bond donors: 0	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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