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MMsINC code: MMs03448582

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃

SMILES:

Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)C)C1CC1

InChI:

InChI=1/C18H18F2N2O3/c1-9-4-5-21(7-9)16-13(19)6-11-15(14(16)20)22(10-2-3-10)8-12(17(11)23)18(24)25/h6,8-10H,2-5,7H2,1H3,(H,24,25)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.857 kcal/mol

Physical Properties
Molecular Weight: 348.349 g/mol	logS: -3.86794	SlogP: 2.9446	Reactive groups: 1

Topological Properties
Globularity: 0.0630866	Sterimol/B1: 2.53512	Sterimol/B2: 5.02542	Sterimol/B3: 5.20834
Sterimol/B4: 5.2516	Sterimol/L: 15.9912

Surface and Volume Properties
Accessible surface: 559.687	Positive charged surface: 366.403	Negative charged surface: 193.284	Volume: 306.125
Hydrophobic surface: 351.911	Hydrophilic surface: 207.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03448583
PUBCHEM-ZINC05929665