MMsINC Database Search


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MMsINC code: MMs02090645

Type: Neutral
Formula: C₂₂H₁₉FN₂O₄

SMILES:

Fc1ccccc1NC(=O)C(=O)c1[nH]c(C)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C22H19FN2O4/c1-3-29-22(28)17-13(2)24-19(18(17)14-9-5-4-6-10-14)20(26)21(27)25-16-12-8-7-11-15(16)23/h4-12,24H,3H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.46 kcal/mol

Physical Properties
Molecular Weight: 394.402 g/mol	logS: -6.02605	SlogP: 4.12732	Reactive groups: 0

Topological Properties
Globularity: 0.0467927	Sterimol/B1: 2.17576	Sterimol/B2: 4.00072	Sterimol/B3: 4.95589
Sterimol/B4: 8.13601	Sterimol/L: 18.9713

Surface and Volume Properties
Accessible surface: 667.925	Positive charged surface: 384.607	Negative charged surface: 283.317	Volume: 365.5
Hydrophobic surface: 533.881	Hydrophilic surface: 134.044

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.