MMsINC Database Search


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MMsINC code: MMs03450942

Type: Neutral
Formula: C₂₀H₁₆F₃N₃O₃

SMILES:

Fc1cc(F)ccc1N1C=C(C(O)=O)C(=O)c2cc(F)c(N3CCNCC3)cc12

InChI:

InChI=1/C20H16F3N3O3/c21-11-1-2-16(14(22)7-11)26-10-13(20(28)29)19(27)12-8-15(23)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.732 kcal/mol

Physical Properties
Molecular Weight: 403.36 g/mol	logS: -4.59603	SlogP: 2.8164	Reactive groups: 1

Topological Properties
Globularity: 0.114037	Sterimol/B1: 2.42196	Sterimol/B2: 3.372	Sterimol/B3: 5.07822
Sterimol/B4: 9.16594	Sterimol/L: 15.4692

Surface and Volume Properties
Accessible surface: 594.44	Positive charged surface: 359.486	Negative charged surface: 234.954	Volume: 336.375
Hydrophobic surface: 425.202	Hydrophilic surface: 169.238

Pharmacophoric Properties
Hydrogen bond donors: 3	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.