MMsINC Database Search


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MMsINC code: MMs01755376

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)cc1N1CCN(CC1)CC

InChI:

InChI=1/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.354 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.19275	SlogP: 2.1012	Reactive groups: 1

Topological Properties
Globularity: 0.0579829	Sterimol/B1: 2.7505	Sterimol/B2: 4.24175	Sterimol/B3: 4.5494
Sterimol/B4: 6.49309	Sterimol/L: 17.7493

Surface and Volume Properties
Accessible surface: 601.558	Positive charged surface: 407.618	Negative charged surface: 193.94	Volume: 333.125
Hydrophobic surface: 394.111	Hydrophilic surface: 207.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.