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MMsINC code: MMs01193628

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1ccccc1CC(=O)NCc1nc2cc(ccc2n1C(C)C)C(O)=O

InChI:

InChI=1/C20H20FN3O3/c1-12(2)24-17-8-7-14(20(26)27)9-16(17)23-18(24)11-22-19(25)10-13-5-3-4-6-15(13)21/h3-9,12H,10-11H2,1-2H3,(H,22,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.724 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.42471	SlogP: 3.67527	Reactive groups: 0

Topological Properties
Globularity: 0.045262	Sterimol/B1: 2.51235	Sterimol/B2: 2.52774	Sterimol/B3: 4.54846
Sterimol/B4: 8.16659	Sterimol/L: 19.8225

Surface and Volume Properties
Accessible surface: 638.013	Positive charged surface: 370.779	Negative charged surface: 267.234	Volume: 343.5
Hydrophobic surface: 432.189	Hydrophilic surface: 205.824

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

MMs01193629
COMGENEX-ZINC06722958