MMsINC Database Search


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MMsINC code: MMs01639092

Type: Neutral
Formula: C₁₉H₂₃F₂N₃O₃

SMILES:

Fc1ccc(F)cc1C1(NC(=O)N(CC(=O)N(C)C2CCCCC2)C1=O)C

InChI:

InChI=1/C19H23F2N3O3/c1-19(14-10-12(20)8-9-15(14)21)17(26)24(18(27)22-19)11-16(25)23(2)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3,(H,22,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3716 kcal/mol

Physical Properties
Molecular Weight: 379.407 g/mol	logS: -4.25728	SlogP: 2.8344	Reactive groups: 0

Topological Properties
Globularity: 0.106019	Sterimol/B1: 2.7873	Sterimol/B2: 3.29652	Sterimol/B3: 4.65554
Sterimol/B4: 7.52505	Sterimol/L: 14.9898

Surface and Volume Properties
Accessible surface: 612.332	Positive charged surface: 390.119	Negative charged surface: 222.213	Volume: 342.25
Hydrophobic surface: 489.251	Hydrophilic surface: 123.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.