MMsINC Database Search


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MMsINC code: MMs03450955

Type: Neutral
Formula: C₂₀H₁₈F₂N₄O₃

SMILES:

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

InChI:

InChI=1/C20H18F2N4O3/c21-14-7-11(23)1-2-16(14)26-10-13(20(28)29)19(27)12-8-15(22)18(9-17(12)26)25-5-3-24-4-6-25/h1-2,7-10,24H,3-6,23H2,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.588 kcal/mol

Physical Properties
Molecular Weight: 400.385 g/mol	logS: -4.02193	SlogP: 2.2595	Reactive groups: 1

Topological Properties
Globularity: 0.117004	Sterimol/B1: 2.42107	Sterimol/B2: 3.84178	Sterimol/B3: 5.07855
Sterimol/B4: 9.14929	Sterimol/L: 15.5257

Surface and Volume Properties
Accessible surface: 608.979	Positive charged surface: 399.096	Negative charged surface: 209.883	Volume: 342.75
Hydrophobic surface: 377.042	Hydrophilic surface: 231.937

Pharmacophoric Properties
Hydrogen bond donors: 4	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.