MMsINC Database Search


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MMsINC code: MMs00092955

Type: Tautomer
Formula: C₁₈H₂₂FN₃O₃

SMILES:

Fc1ccccc1C\1N(CCN2CCNCC2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/b15-12-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.576 kcal/mol

Physical Properties
Molecular Weight: 347.39 g/mol	logS: -2.21071	SlogP: 1.1108	Reactive groups: 1

Topological Properties
Globularity: 0.0954933	Sterimol/B1: 2.41303	Sterimol/B2: 4.59981	Sterimol/B3: 5.95615
Sterimol/B4: 6.42448	Sterimol/L: 14.4949

Surface and Volume Properties
Accessible surface: 563.096	Positive charged surface: 379.439	Negative charged surface: 183.657	Volume: 321.75
Hydrophobic surface: 416.174	Hydrophilic surface: 146.922

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00092953
ASINEX-ZINC00209898