MMsINC Database Search


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MMsINC code: MMs01024987

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1ccccc1CNCc1c2c(n(C)c1C(O)=O)cc(OC)cc2

InChI:

InChI=1/C19H19FN2O3/c1-22-17-9-13(25-2)7-8-14(17)15(18(22)19(23)24)11-21-10-12-5-3-4-6-16(12)20/h3-9,21H,10-11H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2514 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -3.54487	SlogP: 4.206	Reactive groups: 0

Topological Properties
Globularity: 0.0862122	Sterimol/B1: 2.56774	Sterimol/B2: 3.46104	Sterimol/B3: 4.87218
Sterimol/B4: 8.40646	Sterimol/L: 15.9316

Surface and Volume Properties
Accessible surface: 592.328	Positive charged surface: 391.774	Negative charged surface: 195.803	Volume: 320
Hydrophobic surface: 479.638	Hydrophilic surface: 112.69

Pharmacophoric Properties
Hydrogen bond donors: 3	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.