MMsINC Database Search


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MMsINC code: MMs01500674

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(cc1)C(NC(=O)COc1nc(nc2c1cccc2)C)C

InChI:

InChI=1/C19H18FN3O2/c1-12(14-7-9-15(20)10-8-14)21-18(24)11-25-19-16-5-3-4-6-17(16)22-13(2)23-19/h3-10,12H,11H2,1-2H3,(H,21,24)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0794 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -5.05101	SlogP: 3.42902	Reactive groups: 0

Topological Properties
Globularity: 0.03801	Sterimol/B1: 1.969	Sterimol/B2: 3.64058	Sterimol/B3: 3.76323
Sterimol/B4: 8.73912	Sterimol/L: 18.1354

Surface and Volume Properties
Accessible surface: 618.729	Positive charged surface: 358.839	Negative charged surface: 254.58	Volume: 320
Hydrophobic surface: 518.459	Hydrophilic surface: 100.27

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.