MMsINC Database Search


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MMsINC code: MMs01339476

Type: Neutral
Formula: C₂₀H₁₆FN₃O₃

SMILES:

Fc1ccccc1N(C(=O)C(N1C(=O)c2c(cccc2)C1=O)C)CCC#N

InChI:

InChI=1/C20H16FN3O3/c1-13(24-19(26)14-7-2-3-8-15(14)20(24)27)18(25)23(12-6-11-22)17-10-5-4-9-16(17)21/h2-5,7-10,13H,6,12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7075 kcal/mol

Physical Properties
Molecular Weight: 365.364 g/mol	logS: -4.70665	SlogP: 2.75708	Reactive groups: 0

Topological Properties
Globularity: 0.114418	Sterimol/B1: 2.05077	Sterimol/B2: 5.33596	Sterimol/B3: 5.80138
Sterimol/B4: 6.6309	Sterimol/L: 14.9357

Surface and Volume Properties
Accessible surface: 589.94	Positive charged surface: 319.227	Negative charged surface: 270.714	Volume: 333.125
Hydrophobic surface: 414.656	Hydrophilic surface: 175.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.