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MMsINC code: MMs01193629

Type: Ionized
Formula: C₂₀H₁₉FN₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.862 kcal/mol

Physical Properties
Molecular Weight: 368.388 g/mol	logS: -4.68516	SlogP: 2.34057	Reactive groups: 0

Topological Properties
Globularity: 0.0823919	Sterimol/B1: 2.51806	Sterimol/B2: 3.50092	Sterimol/B3: 4.07043
Sterimol/B4: 9.23178	Sterimol/L: 17.337

Surface and Volume Properties
Accessible surface: 619.964	Positive charged surface: 329.907	Negative charged surface: 290.057	Volume: 343.875
Hydrophobic surface: 427.316	Hydrophilic surface: 192.648

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01193628
COMGENEX-ZINC06722958