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MMsINC code: MMs02604782

Type: Neutral
Formula: C₁₈H₁₆FN₃O₂

SMILES:

Fc1ccccc1Nc1c2cc(N(C)C)ccc2ncc1C(O)=O

InChI:

InChI=1/C18H16FN3O2/c1-22(2)11-7-8-15-12(9-11)17(13(10-20-15)18(23)24)21-16-6-4-3-5-14(16)19/h3-10H,1-2H3,(H,20,21)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.182 kcal/mol

Physical Properties
Molecular Weight: 325.343 g/mol	logS: -3.78553	SlogP: 3.8817	Reactive groups: 0

Topological Properties
Globularity: 0.1274	Sterimol/B1: 3.62252	Sterimol/B2: 4.51953	Sterimol/B3: 4.9121
Sterimol/B4: 6.3119	Sterimol/L: 13.1766

Surface and Volume Properties
Accessible surface: 537.671	Positive charged surface: 364.858	Negative charged surface: 169.947	Volume: 300.125
Hydrophobic surface: 425.775	Hydrophilic surface: 111.896

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

MMs02604783
OTAVA-ZINC05610223