MMsINC Database Search


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MMsINC code: MMs03181943

Type: Neutral
Formula: C₁₉H₂₂FN₃O₃

SMILES:

Fc1ccccc1-c1nn(C)c(c1)C(=O)N1CCC(CC1)C(OCC)=O

InChI:

InChI=1/C19H22FN3O3/c1-3-26-19(25)13-8-10-23(11-9-13)18(24)17-12-16(21-22(17)2)14-6-4-5-7-15(14)20/h4-7,12-13H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3746 kcal/mol

Physical Properties
Molecular Weight: 359.401 g/mol	logS: -3.64239	SlogP: 3.0007	Reactive groups: 0

Topological Properties
Globularity: 0.0743116	Sterimol/B1: 2.38262	Sterimol/B2: 3.02847	Sterimol/B3: 4.89831
Sterimol/B4: 8.87527	Sterimol/L: 17.0457

Surface and Volume Properties
Accessible surface: 627.855	Positive charged surface: 433.985	Negative charged surface: 193.87	Volume: 336.5
Hydrophobic surface: 523.263	Hydrophilic surface: 104.592

Pharmacophoric Properties
Hydrogen bond donors: 0	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.