MMsINC Database Search


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MMsINC code: MMs01145733

Type: Neutral
Formula: C₂₀H₁₉F₂N₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N(CC)CC)-c1ccc(F)cc1

InChI:

InChI=1/C20H19F2N3O/c1-3-24(4-2)20(26)19-13-18(14-5-7-15(21)8-6-14)23-25(19)17-11-9-16(22)10-12-17/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.271 kcal/mol

Physical Properties
Molecular Weight: 355.388 g/mol	logS: -5.37141	SlogP: 4.2995	Reactive groups: 0

Topological Properties
Globularity: 0.0672309	Sterimol/B1: 2.22353	Sterimol/B2: 2.32237	Sterimol/B3: 4.33422
Sterimol/B4: 9.81281	Sterimol/L: 14.9275

Surface and Volume Properties
Accessible surface: 588.048	Positive charged surface: 326.699	Negative charged surface: 261.349	Volume: 330.5
Hydrophobic surface: 516.334	Hydrophilic surface: 71.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.