MMsINC Database Search


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MMsINC code: MMs00181514

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1cc(ccc1)CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9773 kcal/mol

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

Topological Properties
Globularity: 0.0710287	Sterimol/B1: 2.36135	Sterimol/B2: 3.60889	Sterimol/B3: 4.45091
Sterimol/B4: 9.01365	Sterimol/L: 16.2924

Surface and Volume Properties
Accessible surface: 605.779	Positive charged surface: 346.94	Negative charged surface: 258.84	Volume: 331
Hydrophobic surface: 480.626	Hydrophilic surface: 125.153

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.