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MMsINC code: MMs01193480

Type: Ionized
Formula: C₁₉H₁₇FN₃O₄-

SMILES:

Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1CCOC)C(=O)[O-]

InChI:

InChI=1/C19H18FN3O4/c1-27-8-7-23-16-6-5-13(19(25)26)10-15(16)22-17(23)11-21-18(24)12-3-2-4-14(20)9-12/h2-6,9-10H,7-8,11H2,1H3,(H,21,24)(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1792 kcal/mol

Physical Properties
Molecular Weight: 370.36 g/mol	logS: -4.11191	SlogP: 1.6481	Reactive groups: 0

Topological Properties
Globularity: 0.144867	Sterimol/B1: 2.54071	Sterimol/B2: 2.91878	Sterimol/B3: 6.02121
Sterimol/B4: 9.29443	Sterimol/L: 17.0611

Surface and Volume Properties
Accessible surface: 615.263	Positive charged surface: 345.456	Negative charged surface: 269.807	Volume: 334.5
Hydrophobic surface: 449.182	Hydrophilic surface: 166.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01193479
COMGENEX-ZINC06722820