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MMsINC code: MMs01192125

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)NCCc1nc2cc(ccc2n1C(C)C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9143 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -4.42471	SlogP: 3.52247	Reactive groups: 0

Topological Properties
Globularity: 0.0584401	Sterimol/B1: 2.50493	Sterimol/B2: 3.01221	Sterimol/B3: 4.7601
Sterimol/B4: 8.16766	Sterimol/L: 20.1002

Surface and Volume Properties
Accessible surface: 635.001	Positive charged surface: 357.546	Negative charged surface: 277.455	Volume: 343
Hydrophobic surface: 429.16	Hydrophilic surface: 205.841

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

MMs01192126
COMGENEX-ZINC06712855