MMsINC Database Search


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MMsINC code: MMs01489221

Type: Neutral
Formula: C₂₀H₁₈FN₃O₄

SMILES:

Fc1ccc(N(C(=O)COC(=O)c2cc(NC(=O)C)ccc2)CCC#N)cc1

InChI:

InChI=1/C20H18FN3O4/c1-14(25)23-17-5-2-4-15(12-17)20(27)28-13-19(26)24(11-3-10-22)18-8-6-16(21)7-9-18/h2,4-9,12H,3,11,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.192 kcal/mol

Physical Properties
Molecular Weight: 383.379 g/mol	logS: -4.42077	SlogP: 2.88778	Reactive groups: 0

Topological Properties
Globularity: 0.0322525	Sterimol/B1: 3.53985	Sterimol/B2: 3.55557	Sterimol/B3: 5.5742
Sterimol/B4: 6.89894	Sterimol/L: 19.7206

Surface and Volume Properties
Accessible surface: 666.833	Positive charged surface: 365.526	Negative charged surface: 301.307	Volume: 351.625
Hydrophobic surface: 467.387	Hydrophilic surface: 199.446

Pharmacophoric Properties
Hydrogen bond donors: 1	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.