MMsINC Database Search


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MMsINC code: MMs00181513

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

InChI=1/C20H19FN2O3/c1-2-11-23-16-10-6-4-8-14(16)18(24)17(20(23)26)19(25)22-12-13-7-3-5-9-15(13)21/h3-10,24H,2,11-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5914 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.5573	SlogP: 3.4342	Reactive groups: 0

Topological Properties
Globularity: 0.0691228	Sterimol/B1: 2.34673	Sterimol/B2: 3.52469	Sterimol/B3: 4.51181
Sterimol/B4: 9.0374	Sterimol/L: 16.2663

Surface and Volume Properties
Accessible surface: 604.486	Positive charged surface: 347.297	Negative charged surface: 257.189	Volume: 330.875
Hydrophobic surface: 478.627	Hydrophilic surface: 125.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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.