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MMsINC code: MMs01193479

Type: Neutral
Formula: C₁₉H₁₈FN₃O₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5596 kcal/mol

Physical Properties
Molecular Weight: 371.368 g/mol	logS: -3.85146	SlogP: 2.9828	Reactive groups: 0

Topological Properties
Globularity: 0.126363	Sterimol/B1: 2.47735	Sterimol/B2: 4.17092	Sterimol/B3: 4.9297
Sterimol/B4: 8.75445	Sterimol/L: 17.9558

Surface and Volume Properties
Accessible surface: 627.546	Positive charged surface: 380.133	Negative charged surface: 247.413	Volume: 336.125
Hydrophobic surface: 451.558	Hydrophilic surface: 175.988

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01193480
COMGENEX-ZINC06722820