MMsINC Database Search


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MMsINC code: MMs00676400

Type: Tautomer
Formula: C₂₃H₂₂F₂N₂O₄

SMILES:

Fc1ccccc1C1N(CCN2CCOCC2)C(=O)C(O)=C1C(=O)c1ccc(F)cc1

InChI:

InChI=1/C23H22F2N2O4/c24-16-7-5-15(6-8-16)21(28)19-20(17-3-1-2-4-18(17)25)27(23(30)22(19)29)10-9-26-11-13-31-14-12-26/h1-8,20,29H,9-14H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.112 kcal/mol

Physical Properties
Molecular Weight: 428.435 g/mol	logS: -4.64193	SlogP: 2.9708	Reactive groups: 1

Topological Properties
Globularity: 0.199072	Sterimol/B1: 2.61957	Sterimol/B2: 4.21053	Sterimol/B3: 5.99488
Sterimol/B4: 9.50796	Sterimol/L: 16.0528

Surface and Volume Properties
Accessible surface: 664.336	Positive charged surface: 410.419	Negative charged surface: 253.917	Volume: 385.125
Hydrophobic surface: 545.337	Hydrophilic surface: 118.999

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00676399
CHEMBRIDGE-ZINC01162339